Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&prod uctofdielsalder.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.41173 0.69293 -0.6997 C -1.73154 0.38535 -0.70733 C -2.3145 -0.53287 0.38291 C -1.5077 -1.03333 1.34995 C 0.53123 -0.74343 1.54643 C 1.07392 -0.05092 0.56931 H -0.46564 -0.79048 1.35597 H -1.91274 -1.67132 2.10745 H -3.35656 -0.77572 0.37688 H -2.36856 0.78049 -1.47086 H 0.22529 0.29779 0.06382 H -0.00668 1.33091 -1.45721 H 1.46019 -0.52281 -0.31434 H 0.44936 -1.81321 1.50654 H 0.14458 -0.27151 2.4299 H 1.15618 1.01882 0.60939 Add virtual bond connecting atoms H7 and C5 Dist= 1.92D+00. Add virtual bond connecting atoms H11 and C6 Dist= 1.98D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.16378 1.42006 -0.41357 C 0.46314 2.63374 -0.41456 C -0.93826 2.63381 -0.41499 C -1.63902 1.4202 -0.41443 C -0.93838 0.20652 -0.41343 C 0.46302 0.20645 -0.413 H -2.27166 1.42078 0.44851 H -2.27113 1.41968 -1.27775 H -1.47321 3.56049 -0.41575 H 0.99819 3.56036 -0.415 H 1.79589 1.42058 0.44976 H 1.79642 1.41947 -1.27651 H 0.77944 -0.34178 -1.27569 H -1.25433 -0.34168 -1.27631 H -1.25486 -0.34057 0.44996 H 0.77891 -0.34067 0.45058 Iteration 1 RMS(Cart)= 0.06481330 RMS(Int)= 0.79969110 Iteration 2 RMS(Cart)= 0.04953465 RMS(Int)= 0.79009468 Iteration 3 RMS(Cart)= 0.03432429 RMS(Int)= 0.78729563 Iteration 4 RMS(Cart)= 0.03073585 RMS(Int)= 0.78553766 Iteration 5 RMS(Cart)= 0.03014157 RMS(Int)= 0.78419660 Iteration 6 RMS(Cart)= 0.03074891 RMS(Int)= 0.78338106 Iteration 7 RMS(Cart)= 0.02951843 RMS(Int)= 0.78301789 Iteration 8 RMS(Cart)= 0.02374629 RMS(Int)= 0.78296309 Iteration 9 RMS(Cart)= 0.01370783 RMS(Int)= 0.78191201 Iteration 10 RMS(Cart)= 0.02458990 RMS(Int)= 0.76949471 Iteration 11 RMS(Cart)= 0.01538261 RMS(Int)= 0.76336493 Iteration 12 RMS(Cart)= 0.01489522 RMS(Int)= 0.75945660 Iteration 13 RMS(Cart)= 0.01308441 RMS(Int)= 0.75681847 Iteration 14 RMS(Cart)= 0.01217246 RMS(Int)= 0.75492553 Iteration 15 RMS(Cart)= 0.01032784 RMS(Int)= 0.75359794 Iteration 16 RMS(Cart)= 0.00728176 RMS(Int)= 0.75239723 Iteration 17 RMS(Cart)= 0.00419327 RMS(Int)= 0.75156071 Iteration 18 RMS(Cart)= 0.00263912 RMS(Int)= 0.75102471 Iteration 19 RMS(Cart)= 0.00169577 RMS(Int)= 0.75067822 Iteration 20 RMS(Cart)= 0.00110395 RMS(Int)= 0.75045049 Iteration 21 RMS(Cart)= 0.00072886 RMS(Int)= 0.75029882 Iteration 22 RMS(Cart)= 0.00048971 RMS(Int)= 0.75019687 Iteration 23 RMS(Cart)= 0.00033621 RMS(Int)= 0.75012786 Iteration 24 RMS(Cart)= 0.00023674 RMS(Int)= 0.75008091 Iteration 25 RMS(Cart)= 0.00017131 RMS(Int)= 0.75004882 Iteration 26 RMS(Cart)= 0.00012731 RMS(Int)= 0.75002680 Iteration 27 RMS(Cart)= 0.00009687 RMS(Int)= 0.75001162 Iteration 28 RMS(Cart)= 0.00007513 RMS(Int)= 0.75000112 Iteration 29 RMS(Cart)= 0.00005909 RMS(Int)= 0.74999382 Iteration 30 RMS(Cart)= 0.00004695 RMS(Int)= 0.74998873 Iteration 31 RMS(Cart)= 0.00003755 RMS(Int)= 0.74998516 Iteration 32 RMS(Cart)= 0.00003017 RMS(Int)= 0.74998264 Iteration 33 RMS(Cart)= 0.00002430 RMS(Int)= 0.74998085 Iteration 34 RMS(Cart)= 0.00001961 RMS(Int)= 0.74997957 Iteration 35 RMS(Cart)= 0.00001583 RMS(Int)= 0.74997866 Iteration 36 RMS(Cart)= 0.00001280 RMS(Int)= 0.74997800 Iteration 37 RMS(Cart)= 0.00001034 RMS(Int)= 0.74997752 Iteration 38 RMS(Cart)= 0.00000836 RMS(Int)= 0.74997717 Iteration 39 RMS(Cart)= 0.00000676 RMS(Int)= 0.74997692 Iteration 40 RMS(Cart)= 0.00000546 RMS(Int)= 0.74997673 Iteration 41 RMS(Cart)= 0.00000442 RMS(Int)= 0.74997658 Iteration 42 RMS(Cart)= 0.00000357 RMS(Int)= 0.74997648 Iteration 43 RMS(Cart)= 0.00000289 RMS(Int)= 0.74997640 Iteration 44 RMS(Cart)= 0.00000233 RMS(Int)= 0.74997633 Iteration 45 RMS(Cart)= 0.00000188 RMS(Int)= 0.74997629 Iteration 46 RMS(Cart)= 0.00000152 RMS(Int)= 0.74997625 Iteration 47 RMS(Cart)= 0.00000123 RMS(Int)= 0.74997622 Iteration 48 RMS(Cart)= 0.00000099 RMS(Int)= 0.74997620 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.74997618 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.74997617 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.74997616 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.74997615 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.74997615 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.74997614 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.74997614 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.74997613 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.74997613 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.5554 0.0437 -0.0056 -0.1283 2 3.9508 3.4018 -0.6513 -0.5490 0.8430 3 2.0220 1.6957 0.0000 -0.3263 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.7905 -0.1310 -0.1197 0.9142 6 2.0220 2.0220 0.0000 0.0000 7 2.5610 2.6617 0.0437 0.1007 2.3069 8 2.0220 2.0220 0.0000 0.0000 9 3.9094 3.4395 -0.6306 -0.4699 0.7452 10 2.0220 1.7106 0.0000 -0.3114 11 2.0220 2.0220 0.0000 0.0000 12 2.4847 2.5472 0.0818 0.0625 0.7641 13 1.9199 2.8561 0.9286 0.9362 1.0082 14 2.0289 2.0255 -0.0034 -0.0034 15 2.0289 2.0255 -0.0034 -0.0034 16 1.9795 2.7890 0.8988 0.8095 0.9007 17 2.0289 2.0255 -0.0034 -0.0034 18 2.0289 2.0255 -0.0034 -0.0034 19 2.2328 2.3070 -0.0692 0.0742 -1.0717 20 2.0944 1.8747 -0.1118 -0.2197 1.9649 21 2.0944 2.1158 -0.1118 0.0214 -0.1912 22 0.1577 0.9545 0.8565 0.7967 0.9302 23 1.9529 1.7801 -0.0411 -0.1728 4.2086 24 2.0944 2.1627 -0.1087 0.0683 -0.6287 25 2.0944 1.9942 0.0000 -0.1002 26 2.0944 2.1445 0.0000 0.0501 27 2.0944 2.1445 0.0000 0.0501 28 2.0944 2.1007 0.0000 0.0063 29 2.0944 2.0886 0.0000 -0.0058 30 2.0944 2.0887 0.0000 -0.0057 31 2.2178 2.2225 -0.0617 0.0048 -0.0772 32 2.0944 2.0965 -0.1118 0.0021 -0.0186 33 2.0944 2.0282 -0.1118 -0.0662 0.5917 34 0.1252 0.9755 0.8728 0.8502 0.9742 35 1.9708 1.8924 -0.0500 -0.0784 1.5685 36 2.0944 2.0140 -0.1087 -0.0804 0.7398 37 1.9933 1.9431 0.0506 -0.0501 -0.9915 38 1.3507 1.5092 0.2600 0.1585 0.6096 39 1.3539 1.6918 0.2584 0.3379 1.3074 40 1.8651 2.0200 0.2179 0.1550 0.7111 41 2.1278 2.1336 -0.1285 0.0058 -0.0448 42 2.1278 2.0731 -0.1285 -0.0547 0.4258 43 1.4425 1.8509 0.3043 0.4084 1.3421 44 1.3911 1.2042 -0.0286 -0.1869 6.5390 45 2.0276 1.9596 -0.0753 -0.0680 0.9033 46 1.9232 1.9897 0.0856 0.0664 0.7763 47 1.4831 1.5035 0.1938 0.0203 0.1050 48 1.2897 1.6337 0.2905 0.3440 1.1840 49 1.7717 1.8126 0.2646 0.0409 0.1547 50 2.1278 2.1733 -0.1285 0.0455 -0.3538 51 2.1278 2.0230 -0.1285 -0.1048 0.8154 52 1.6114 1.9838 0.2198 0.3724 1.6938 53 1.3165 1.2708 0.0087 -0.0456 54 2.0276 1.9792 -0.0753 -0.0484 0.6430 55 3.3953 2.4855 -0.9917 -0.9098 0.9174 56 3.1836 4.5141 0.9641 1.3305 1.3800 57 2.8227 1.6680 -1.0444 -1.1547 1.1056 58 0.0913 -0.0051 -0.0457 -0.0965 2.1125 59 -3.0502 3.1362 -0.0457 6.1865 -135.4501 60 0.0000 -1.0134 -1.0681 -1.0134 0.9488 61 3.1416 2.1280 -1.0681 -1.0136 0.9490 62 3.1416 2.6357 -0.5027 -0.5059 1.0063 63 0.0000 -0.5061 -0.5027 -0.5061 1.0068 64 -0.1708 -0.1059 0.0854 0.0649 0.7597 65 1.9623 2.0980 0.0870 0.1357 1.5612 66 -2.2423 -2.2088 0.0531 0.0336 0.6324 67 0.3562 1.3173 0.8900 0.9611 1.0799 68 2.4893 -2.7619 -2.2500 -5.2512 2.3338 69 -1.7153 -0.7855 0.8577 0.9298 1.0841 70 3.0561 -2.8144 -2.5961 -5.8705 2.2612 71 -1.0941 -0.6105 0.5470 0.4836 0.8841 72 0.9845 1.3659 0.5131 0.3814 0.7433 73 2.6658 2.2656 -0.1980 -0.4002 2.0215 74 -0.4758 -1.4005 -0.7654 -0.9247 1.2081 75 0.0000 0.1018 0.0000 0.1018 76 -3.1416 -2.9302 3.1416 0.2114 0.0673 77 -3.1416 -3.0396 3.1416 0.1020 0.0325 78 0.0000 0.2116 0.0000 0.2116 79 -0.0257 -0.1050 0.0129 -0.0793 -6.1661 80 0.0000 1.0837 1.0681 1.0837 1.0146 81 -3.1416 -2.6348 0.5027 0.5068 1.0081 82 3.1159 2.9270 -3.1287 -0.1888 0.0604 83 -3.1416 -2.1674 1.0681 0.9741 0.9120 84 0.0000 0.3972 0.5027 0.3972 0.7901 85 -0.0654 -0.0111 0.0327 0.0544 1.6613 86 -2.1522 -2.1640 0.0080 -0.0118 87 2.0226 2.1639 0.0568 0.1414 2.4883 88 -0.2447 -1.8300 -0.9458 -1.5853 1.6762 89 -2.3314 2.3003 2.1711 4.6317 2.1334 90 1.8433 0.3450 -0.9217 -1.4983 1.6256 91 3.0520 2.5564 -0.4579 -0.4956 1.0823 92 0.9652 0.4035 -0.4826 -0.5617 1.1639 93 -1.1432 -1.5518 -0.4338 -0.4086 0.9418 94 0.1219 0.0927 -0.0610 -0.0293 0.4798 95 -1.5683 -1.6967 -0.2839 -0.1284 0.4521 96 1.5733 1.9606 0.2815 0.3873 1.3762 97 0.1458 0.0490 -0.0729 -0.0968 1.3275 98 -1.6016 -2.2578 -0.5764 -0.6562 1.1384 99 1.5400 1.3995 -0.0110 -0.1405 12.7749 100 1.6907 1.8325 0.2227 0.1418 0.6367 101 1.7478 2.3500 0.5033 0.6021 1.1964 102 0.0005 0.0432 -0.0002 0.0427 103 -3.1411 -2.5827 0.5652 0.5584 0.9880 104 -1.4509 -1.8489 -0.3427 -0.3980 1.1616 105 -1.3938 -1.3315 -0.0621 0.0623 -1.0026 106 -3.1411 2.6449 2.5760 5.7860 2.2462 107 0.0005 0.0190 -0.0002 0.0186 108 -2.8010 -1.9962 0.7117 0.8048 1.1309 109 -0.6500 0.4156 0.9975 1.0656 1.0683 110 1.3826 2.3103 0.8795 0.9278 1.0549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3522 1.3552 1.4014 estimate D2E/DX2 ! ! R2 R(1,6) 1.8001 2.0907 1.4014 estimate D2E/DX2 ! ! R3 R(1,11) 0.8973 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4766 1.54 1.4014 estimate D2E/DX2 ! ! R6 R(2,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.4085 1.3552 1.4014 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.8201 2.0688 1.4014 estimate D2E/DX2 ! ! R10 R(4,7) 0.9052 1.07 1.07 estimate D2E/DX2 ! ! R11 R(4,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3479 1.3149 1.4014 estimate D2E/DX2 ! ! R13 R(5,7) 1.5114 1.016 1.9988 estimate D2E/DX2 ! ! R14 R(5,14) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! R15 R(5,15) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.4759 1.0475 1.9988 estimate D2E/DX2 ! ! R17 R(6,13) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! R18 R(6,16) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 132.1818 127.9317 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.4128 120.0 107.1877 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.2247 120.0 107.1877 estimate D2E/DX2 ! ! A4 A(6,1,11) 54.6864 9.0377 107.1877 estimate D2E/DX2 ! ! A5 A(6,1,12) 101.9925 111.8923 107.1877 estimate D2E/DX2 ! ! A6 A(11,1,12) 123.9159 120.0 107.5431 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.2587 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,10) 122.8706 120.0 120.0 estimate D2E/DX2 ! ! A9 A(3,2,10) 122.8706 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.361 120.0 120.0 estimate D2E/DX2 ! ! A11 A(2,3,9) 119.67 120.0 120.0 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.672 120.0 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 127.3415 127.0687 120.0 estimate D2E/DX2 ! ! A14 A(3,4,7) 120.119 120.0 107.1877 estimate D2E/DX2 ! ! A15 A(3,4,8) 116.2094 120.0 107.1877 estimate D2E/DX2 ! ! A16 A(5,4,7) 55.8894 7.1743 107.1877 estimate D2E/DX2 ! ! A17 A(5,4,8) 108.4239 112.9171 107.1877 estimate D2E/DX2 ! ! A18 A(7,4,8) 115.3923 120.0 107.5431 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3323 114.2051 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 86.4723 77.3902 107.1877 estimate D2E/DX2 ! ! A21 A(4,5,15) 96.9331 77.5738 107.1877 estimate D2E/DX2 ! ! A22 A(6,5,7) 115.7396 106.861 131.8323 estimate D2E/DX2 ! ! A23 A(6,5,14) 122.2437 121.9139 107.1877 estimate D2E/DX2 ! ! A24 A(6,5,15) 118.7783 121.9139 107.1877 estimate D2E/DX2 ! ! A25 A(7,5,14) 106.0488 82.65 117.519 estimate D2E/DX2 ! ! A26 A(7,5,15) 68.9965 79.7038 76.4289 estimate D2E/DX2 ! ! A27 A(14,5,15) 112.2748 116.1722 107.5431 estimate D2E/DX2 ! ! A28 A(1,6,5) 113.9991 110.1925 120.0 estimate D2E/DX2 ! ! A29 A(1,6,13) 86.1431 84.9776 107.1877 estimate D2E/DX2 ! ! A30 A(1,6,16) 93.6049 73.8947 107.1877 estimate D2E/DX2 ! ! A31 A(5,6,11) 103.8563 101.5113 131.8323 estimate D2E/DX2 ! ! A32 A(5,6,13) 124.5187 121.9139 107.1877 estimate D2E/DX2 ! ! A33 A(5,6,16) 115.9101 121.9139 107.1877 estimate D2E/DX2 ! ! A34 A(11,6,13) 113.6616 92.3274 117.519 estimate D2E/DX2 ! ! A35 A(11,6,16) 72.814 75.4275 76.4289 estimate D2E/DX2 ! ! A36 A(13,6,16) 113.3978 116.1722 107.5431 estimate D2E/DX2 ! ! A37 L(4,7,5,1,-1) 142.4083 194.5353 80.8964 estimate D2E/DX2 ! ! A38 L(4,7,5,1,-2) 258.6363 182.4067 292.8837 estimate D2E/DX2 ! ! A39 A(1,11,6) 95.5704 161.7289 42.0535 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2942 5.2339 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 179.6915 -174.7661 -179.9999 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -58.0624 -0.0001 -122.3948 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 121.9233 179.9999 57.6051 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 151.0157 179.9999 122.3951 estimate D2E/DX2 ! ! D6 D(12,1,2,10) -28.9986 -0.0001 -57.605 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -6.0683 -9.7849 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 120.2089 112.4311 122.3949 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -126.5528 -128.4756 -122.395 estimate D2E/DX2 ! ! D10 D(11,1,6,5) 75.4774 20.4088 122.3949 estimate D2E/DX2 ! ! D11 D(11,1,6,13) -158.2455 142.6248 -115.2101 estimate D2E/DX2 ! ! D12 D(11,1,6,16) -45.0072 -98.2819 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -161.2533 175.0993 -122.395 estimate D2E/DX2 ! ! D14 D(12,1,6,13) -34.9762 -62.6847 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,16) 78.2621 56.4086 115.2101 estimate D2E/DX2 ! ! D16 D(2,1,11,6) 129.8103 152.739 130.0544 estimate D2E/DX2 ! ! D17 D(12,1,11,6) -80.2432 -27.261 -114.9728 estimate D2E/DX2 ! ! D18 D(1,2,3,4) 5.8312 0.0002 -0.0001 estimate D2E/DX2 ! ! D19 D(1,2,3,9) -167.8902 -179.9999 179.9999 estimate D2E/DX2 ! ! D20 D(10,2,3,4) -174.1545 -179.9998 179.9999 estimate D2E/DX2 ! ! D21 D(10,2,3,9) 12.1241 0.0 -0.0001 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -6.0141 -1.4729 0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,7) 62.0932 0.0001 122.395 estimate D2E/DX2 ! ! D24 D(2,3,4,8) -150.9636 -180.0 -122.3949 estimate D2E/DX2 ! ! D25 D(9,3,4,5) 167.7072 178.5272 -179.9999 estimate D2E/DX2 ! ! D26 D(9,3,4,7) -124.1855 -179.9998 -57.605 estimate D2E/DX2 ! ! D27 D(9,3,4,8) 22.7577 0.0001 57.6051 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.635 -3.7498 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,14) -123.9866 -123.3118 -122.3949 estimate D2E/DX2 ! ! D30 D(3,4,5,15) 123.9848 115.884 122.395 estimate D2E/DX2 ! ! D31 D(7,4,5,6) -104.85 -14.0178 -122.3949 estimate D2E/DX2 ! ! D32 D(7,4,5,14) 131.7985 -133.5798 115.2101 estimate D2E/DX2 ! ! D33 D(7,4,5,15) 19.7698 105.6159 0.0 estimate D2E/DX2 ! ! D34 D(8,4,5,6) 146.4708 174.8653 122.395 estimate D2E/DX2 ! ! D35 D(8,4,5,14) 23.1192 55.3034 0.0 estimate D2E/DX2 ! ! D36 D(8,4,5,15) -88.9094 -65.5009 -115.2101 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 5.3101 6.9861 0.0 estimate D2E/DX2 ! ! D38 D(4,5,6,13) -97.2131 -89.8574 -122.395 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 112.3355 90.1426 122.3949 estimate D2E/DX2 ! ! D40 D(7,5,6,11) 2.8081 8.3519 0.0 estimate D2E/DX2 ! ! D41 D(7,5,6,13) -129.3622 -91.7651 -157.815 estimate D2E/DX2 ! ! D42 D(7,5,6,16) 80.1865 88.2349 86.9749 estimate D2E/DX2 ! ! D43 D(14,5,6,1) 104.9959 96.8704 122.3949 estimate D2E/DX2 ! ! D44 D(14,5,6,11) 134.6431 100.1439 157.8149 estimate D2E/DX2 ! ! D45 D(14,5,6,13) 2.4728 0.0269 0.0 estimate D2E/DX2 ! ! D46 D(14,5,6,16) -147.9786 -179.9731 -115.2102 estimate D2E/DX2 ! ! D47 D(15,5,6,1) -105.9348 -83.1296 -122.395 estimate D2E/DX2 ! ! D48 D(15,5,6,11) -76.2877 -79.8561 -86.975 estimate D2E/DX2 ! ! D49 D(15,5,6,13) 151.542 -179.9731 115.2101 estimate D2E/DX2 ! ! D50 D(15,5,6,16) 1.0907 0.0269 0.0 estimate D2E/DX2 ! ! D51 D(5,6,11,1) -114.3742 -160.4882 -78.9356 estimate D2E/DX2 ! ! D52 D(13,6,11,1) 23.8117 -37.2433 77.0631 estimate D2E/DX2 ! ! D53 D(16,6,11,1) 132.3722 79.2147 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368326 0.582036 -0.657531 2 6 0 -1.708868 0.409361 -0.698401 3 6 0 -2.237512 -0.485827 0.350243 4 6 0 -1.387535 -0.981564 1.358025 5 6 0 0.416799 -0.776070 1.480293 6 6 0 0.901305 -0.068461 0.440379 7 1 0 -0.979224 -0.410437 1.929439 8 1 0 -1.648040 -1.934288 1.769553 9 1 0 -3.245597 -0.838822 0.286538 10 1 0 -2.333207 0.881243 -1.428078 11 1 0 -0.164504 0.910913 0.152079 12 1 0 0.191292 0.791389 -1.545168 13 1 0 1.337165 -0.500976 -0.438123 14 1 0 0.469556 -1.845927 1.518098 15 1 0 0.430794 -0.333861 2.456543 16 1 0 1.290991 0.902002 0.675228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352235 0.000000 3 C 2.376931 1.476645 0.000000 4 C 2.747017 2.503361 1.408489 0.000000 5 C 2.651635 3.266560 2.899418 1.820110 0.000000 6 C 1.800143 2.887583 3.167727 2.629567 1.347916 7 H 2.837361 2.847805 2.020602 0.905217 1.511391 8 H 3.722942 3.403996 2.111861 1.070000 2.385100 9 H 3.344966 2.211245 1.070000 2.149618 3.852550 10 H 2.131672 1.070000 2.245098 3.482344 4.332187 11 H 0.897314 1.833011 2.507491 2.555696 2.224405 12 H 1.070000 2.115081 3.335109 3.750279 3.414850 13 H 2.032180 3.189792 3.660610 3.298652 2.145477 14 H 3.366069 3.839886 3.246841 2.054637 1.071824 15 H 3.342890 3.883839 3.402859 2.220941 1.071824 16 H 2.152198 3.335971 3.805524 3.344927 2.056275 6 7 8 9 10 6 C 0.000000 7 H 2.422941 0.000000 8 H 3.427415 1.671825 0.000000 9 H 4.220654 2.831799 2.439583 0.000000 10 H 3.854236 3.843778 4.315265 2.594415 0.000000 11 H 1.475886 2.359819 3.593364 3.545812 2.683476 12 H 2.277248 3.858418 4.669029 4.221960 2.528809 13 H 1.071824 3.313489 3.979908 4.651987 4.045018 14 H 2.123034 2.080576 2.134303 4.041456 4.896212 15 H 2.087280 1.507267 2.711987 4.298809 4.920006 16 H 1.071824 2.906789 4.228474 4.874647 4.190362 11 12 13 14 15 11 H 0.000000 12 H 1.738254 0.000000 13 H 2.144011 2.051532 0.000000 14 H 3.141371 4.051725 2.527537 0.000000 15 H 2.685963 4.163801 3.037849 1.780035 0.000000 16 H 1.546684 2.480268 1.791655 2.989365 2.332462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370318 -1.323632 0.008274 2 6 0 1.524673 -0.619905 0.036103 3 6 0 1.344174 0.844381 -0.025292 4 6 0 0.052783 1.404952 0.018426 5 6 0 -1.536801 0.518632 -0.003003 6 6 0 -1.353890 -0.814420 -0.082968 7 1 0 -0.470645 1.283624 0.746931 8 1 0 -0.074168 2.339308 -0.487303 9 1 0 2.189659 1.475214 -0.204467 10 1 0 2.486638 -1.084385 0.097597 11 1 0 -0.127386 -1.050687 0.703230 12 1 0 0.332482 -2.311194 -0.401836 13 1 0 -1.397529 -1.380005 -0.992372 14 1 0 -1.782027 1.114577 -0.859462 15 1 0 -1.927815 0.932255 0.905199 16 1 0 -1.636755 -1.378760 0.783239 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2170554 3.9064477 2.3327680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9959742166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724451. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.335340133 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.9955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18998 -11.18213 -11.16062 -11.15015 -11.13965 Alpha occ. eigenvalues -- -11.13153 -1.15487 -1.04610 -1.02797 -0.85725 Alpha occ. eigenvalues -- -0.85273 -0.71294 -0.69296 -0.66455 -0.62812 Alpha occ. eigenvalues -- -0.61930 -0.58513 -0.52893 -0.51219 -0.49298 Alpha occ. eigenvalues -- -0.43732 -0.30380 -0.25244 Alpha virt. eigenvalues -- 0.17324 0.19256 0.24515 0.27220 0.30115 Alpha virt. eigenvalues -- 0.32397 0.35239 0.35664 0.37828 0.40066 Alpha virt. eigenvalues -- 0.41269 0.43267 0.46651 0.50856 0.54281 Alpha virt. eigenvalues -- 0.59915 0.74687 0.85678 0.88389 0.94126 Alpha virt. eigenvalues -- 0.97799 0.97836 1.03142 1.04221 1.04859 Alpha virt. eigenvalues -- 1.07626 1.09486 1.12336 1.15320 1.22573 Alpha virt. eigenvalues -- 1.24170 1.28922 1.32939 1.34104 1.34255 Alpha virt. eigenvalues -- 1.38929 1.40580 1.41865 1.42406 1.46113 Alpha virt. eigenvalues -- 1.50209 1.56372 1.60003 1.70726 1.79010 Alpha virt. eigenvalues -- 1.87914 1.90317 2.11410 2.19006 2.33880 Alpha virt. eigenvalues -- 2.75455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.614882 0.325605 -0.136213 -0.046800 -0.072470 0.098484 2 C 0.325605 5.270152 0.540470 -0.094856 0.003427 -0.011936 3 C -0.136213 0.540470 5.250415 0.364076 -0.017032 -0.008104 4 C -0.046800 -0.094856 0.364076 5.495247 0.119091 -0.068633 5 C -0.072470 0.003427 -0.017032 0.119091 5.845923 0.176875 6 C 0.098484 -0.011936 -0.008104 -0.068633 0.176875 5.856307 7 H 0.008149 -0.003030 -0.061648 0.403166 -0.165937 -0.008060 8 H 0.000477 0.002568 -0.039216 0.392261 -0.016220 0.002989 9 H 0.002361 -0.029434 0.402941 -0.038867 0.001109 0.000047 10 H -0.038325 0.400466 -0.021066 0.001490 -0.000090 0.000861 11 H 0.413067 -0.096059 -0.000101 0.010497 -0.022973 -0.165911 12 H 0.395016 -0.033930 0.003064 0.000579 0.003543 -0.031295 13 H -0.042339 0.000572 0.000201 0.003165 -0.024202 0.382940 14 H 0.003272 0.000006 0.000663 -0.038090 0.380036 -0.028571 15 H 0.002730 -0.000371 0.002871 -0.055845 0.410975 -0.050521 16 H -0.060758 0.004276 -0.000294 0.003449 -0.052326 0.408776 7 8 9 10 11 12 1 C 0.008149 0.000477 0.002361 -0.038325 0.413067 0.395016 2 C -0.003030 0.002568 -0.029434 0.400466 -0.096059 -0.033930 3 C -0.061648 -0.039216 0.402941 -0.021066 -0.000101 0.003064 4 C 0.403166 0.392261 -0.038867 0.001490 0.010497 0.000579 5 C -0.165937 -0.016220 0.001109 -0.000090 -0.022973 0.003543 6 C -0.008060 0.002989 0.000047 0.000861 -0.165911 -0.031295 7 H 0.547724 -0.029051 0.000413 0.000022 0.010215 -0.000179 8 H -0.029051 0.481012 -0.001411 -0.000029 -0.000389 0.000004 9 H 0.000413 -0.001411 0.443055 -0.001032 -0.000094 -0.000039 10 H 0.000022 -0.000029 -0.001032 0.423033 0.001589 -0.002033 11 H 0.010215 -0.000389 -0.000094 0.001589 0.537018 -0.010950 12 H -0.000179 0.000004 -0.000039 -0.002033 -0.010950 0.459306 13 H -0.000165 -0.000046 0.000003 -0.000034 0.003738 -0.003002 14 H -0.000072 -0.002175 -0.000031 0.000002 -0.000324 -0.000066 15 H -0.015514 0.001551 -0.000016 0.000001 -0.000571 -0.000033 16 H -0.001040 -0.000034 0.000001 -0.000032 -0.023454 0.000665 13 14 15 16 1 C -0.042339 0.003272 0.002730 -0.060758 2 C 0.000572 0.000006 -0.000371 0.004276 3 C 0.000201 0.000663 0.002871 -0.000294 4 C 0.003165 -0.038090 -0.055845 0.003449 5 C -0.024202 0.380036 0.410975 -0.052326 6 C 0.382940 -0.028571 -0.050521 0.408776 7 H -0.000165 -0.000072 -0.015514 -0.001040 8 H -0.000046 -0.002175 0.001551 -0.000034 9 H 0.000003 -0.000031 -0.000016 0.000001 10 H -0.000034 0.000002 0.000001 -0.000032 11 H 0.003738 -0.000324 -0.000571 -0.023454 12 H -0.003002 -0.000066 -0.000033 0.000665 13 H 0.405395 -0.003361 0.001285 -0.012936 14 H -0.003361 0.420896 -0.015152 0.001299 15 H 0.001285 -0.015152 0.480169 -0.003797 16 H -0.012936 0.001299 -0.003797 0.491837 Mulliken charges: 1 1 C -0.467139 2 C -0.277925 3 C -0.281028 4 C -0.449929 5 C -0.569730 6 C -0.554247 7 H 0.315007 8 H 0.207708 9 H 0.220994 10 H 0.235178 11 H 0.344702 12 H 0.219350 13 H 0.288788 14 H 0.281667 15 H 0.242239 16 H 0.244367 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096912 2 C -0.042747 3 C -0.060034 4 C 0.072785 5 C -0.045824 6 C -0.021093 Electronic spatial extent (au): = 571.1234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4797 Y= -0.3804 Z= 0.1093 Tot= 1.5317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8104 YY= -36.9277 ZZ= -40.4834 XY= -0.8798 XZ= -1.3290 YZ= -0.2334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0699 YY= 1.8128 ZZ= -1.7429 XY= -0.8798 XZ= -1.3290 YZ= -0.2334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.9069 YYY= -1.1730 ZZZ= 0.3781 XYY= -1.6743 XXY= 0.2205 XXZ= 1.6516 XZZ= -6.9490 YZZ= -0.8015 YYZ= -5.3905 XYZ= -0.6499 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0470 YYYY= -309.7857 ZZZZ= -59.6911 XXXY= -7.0537 XXXZ= -4.6972 YYYX= -0.4441 YYYZ= -0.6456 ZZZX= -1.4093 ZZZY= 0.5070 XXYY= -111.8324 XXZZ= -80.1292 YYZZ= -62.6861 XXYZ= -2.4075 YYXZ= -2.4872 ZZXY= -0.7477 N-N= 2.369959742166D+02 E-N=-1.012392725175D+03 KE= 2.323773853100D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187079 -0.026110223 -0.170534761 2 6 -0.094189781 -0.106756705 0.075497821 3 6 0.024713741 0.068172748 -0.091869920 4 6 -0.078827017 -0.114406997 -0.090089641 5 6 -0.010720703 -0.097041956 0.025207302 6 6 0.050935266 -0.006418221 -0.078979478 7 1 -0.003243928 0.141368675 0.156015083 8 1 -0.000273489 -0.002621133 0.005489258 9 1 -0.000577571 -0.001150874 0.000104115 10 1 -0.000418639 -0.013228923 -0.008280653 11 1 0.024402351 0.161074950 0.151231859 12 1 -0.001123934 0.018514001 0.003229948 13 1 0.023365988 -0.014902849 0.017207260 14 1 0.028274416 -0.001578534 0.001861917 15 1 0.018615718 0.000653327 0.001609217 16 1 0.018880503 -0.005567286 0.002300673 ------------------------------------------------------------------- Cartesian Forces: Max 0.170534761 RMS 0.066596951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152843269 RMS 0.030017535 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.01222 0.01542 0.01777 0.02064 0.02357 Eigenvalues --- 0.02572 0.02977 0.03848 0.04394 0.04878 Eigenvalues --- 0.04977 0.05504 0.05542 0.06628 0.08358 Eigenvalues --- 0.08752 0.09475 0.10624 0.11584 0.12067 Eigenvalues --- 0.12927 0.13722 0.14433 0.15893 0.16000 Eigenvalues --- 0.16731 0.18222 0.20902 0.33804 0.37000 Eigenvalues --- 0.37000 0.37000 0.37000 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41760 0.48704 0.51892 Eigenvalues --- 0.53879 0.568361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D24 D21 1 0.27168 0.26438 0.25056 -0.24579 -0.21312 D33 D32 D31 D30 D23 1 0.21058 0.20328 0.18946 0.17808 -0.17105 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00306 -0.00306 -0.06339 0.04977 2 R2 -0.12404 0.12404 -0.00633 0.01542 3 R3 -0.00964 0.00964 0.00713 0.01777 4 R4 0.00000 0.00000 -0.00467 0.02064 5 R5 -0.03325 0.03325 0.01920 0.02357 6 R6 0.00000 0.00000 0.00168 0.02572 7 R7 0.00931 -0.00931 0.02132 0.02977 8 R8 0.00000 0.00000 -0.00303 0.03848 9 R9 -0.14048 0.14048 -0.00154 0.04394 10 R10 0.02288 -0.02288 0.00235 0.04878 11 R11 0.00000 0.00000 0.00258 0.01222 12 R12 0.02667 -0.02667 -0.00260 0.05504 13 R13 0.18628 -0.18628 0.00318 0.05542 14 R14 -0.00071 0.00071 0.00873 0.06628 15 R15 -0.00071 0.00071 -0.00008 0.08358 16 R16 0.18847 -0.18847 -0.00641 0.08752 17 R17 -0.00071 0.00071 0.00809 0.09475 18 R18 -0.00071 0.00071 0.00079 0.10624 19 A1 -0.01232 0.01232 0.01679 0.11584 20 A2 -0.01994 0.01994 0.02219 0.12067 21 A3 -0.02110 0.02110 0.01190 0.12927 22 A4 0.17494 -0.17494 0.02795 0.13722 23 A5 -0.00152 0.00152 0.00713 0.14433 24 A6 -0.02245 0.02245 -0.00111 0.15893 25 A7 -0.00064 0.00064 -0.00198 0.16000 26 A8 0.00032 -0.00032 0.01103 0.16731 27 A9 0.00032 -0.00032 -0.02120 0.18222 28 A10 0.00755 -0.00755 -0.00109 0.20902 29 A11 -0.00395 0.00395 -0.04580 0.33804 30 A12 -0.00360 0.00360 0.00224 0.37000 31 A13 -0.01409 0.01409 -0.00042 0.37000 32 A14 0.00515 -0.00515 0.00004 0.37000 33 A15 -0.02869 0.02869 0.00042 0.37000 34 A16 0.18177 -0.18177 0.00018 0.37230 35 A17 -0.00696 0.00696 0.00046 0.37230 36 A18 -0.04201 0.04201 0.00226 0.37230 37 A19 0.01232 -0.01232 0.00004 0.37230 38 A20 0.05237 -0.05237 0.00848 0.41760 39 A21 0.05572 -0.05572 0.00618 0.48704 40 A22 0.06903 -0.06903 0.01665 0.51892 41 A23 -0.00914 0.00914 0.06487 0.53879 42 A24 -0.04227 0.04227 0.11654 0.56836 43 A25 0.02402 -0.02402 0.000001000.00000 44 A26 -0.00602 0.00602 0.000001000.00000 45 A27 -0.00677 0.00677 0.000001000.00000 46 A28 0.00880 -0.00880 0.000001000.00000 47 A29 0.04527 -0.04527 0.000001000.00000 48 A30 0.06354 -0.06354 0.000001000.00000 49 A31 0.07478 -0.07478 0.000001000.00000 50 A32 -0.02048 0.02048 0.000001000.00000 51 A33 -0.02815 0.02815 0.000001000.00000 52 A34 0.03539 -0.03539 0.000001000.00000 53 A35 -0.02239 0.02239 0.000001000.00000 54 A36 -0.00667 0.00667 0.000001000.00000 55 A37 -0.27691 0.27691 0.000001000.00000 56 A38 0.13566 -0.13566 0.000001000.00000 57 A39 -0.20388 0.20388 0.000001000.00000 58 D1 -0.00569 0.00569 0.000001000.00000 59 D2 -0.00317 0.00317 0.000001000.00000 60 D3 -0.22941 0.22941 0.000001000.00000 61 D4 -0.22689 0.22689 0.000001000.00000 62 D5 -0.10971 0.10971 0.000001000.00000 63 D6 -0.10719 0.10719 0.000001000.00000 64 D7 0.01764 -0.01764 0.000001000.00000 65 D8 0.01958 -0.01958 0.000001000.00000 66 D9 0.01174 -0.01174 0.000001000.00000 67 D10 0.17500 -0.17500 0.000001000.00000 68 D11 0.17694 -0.17694 0.000001000.00000 69 D12 0.16910 -0.16910 0.000001000.00000 70 D13 0.11130 -0.11130 0.000001000.00000 71 D14 0.11323 -0.11323 0.000001000.00000 72 D15 0.10539 -0.10539 0.000001000.00000 73 D16 -0.03395 0.03395 0.000001000.00000 74 D17 -0.15716 0.15716 0.000001000.00000 75 D18 -0.00173 0.00173 0.000001000.00000 76 D19 -0.00153 0.00153 0.000001000.00000 77 D20 -0.00425 0.00425 0.000001000.00000 78 D21 -0.00405 0.00405 0.000001000.00000 79 D22 0.00121 -0.00121 0.000001000.00000 80 D23 0.23560 -0.23560 0.000001000.00000 81 D24 0.10298 -0.10298 0.000001000.00000 82 D25 0.00099 -0.00099 0.000001000.00000 83 D26 0.23538 -0.23538 0.000001000.00000 84 D27 0.10276 -0.10276 0.000001000.00000 85 D28 0.01022 -0.01022 0.000001000.00000 86 D29 -0.00444 0.00444 0.000001000.00000 87 D30 -0.00221 0.00221 0.000001000.00000 88 D31 -0.11576 0.11576 0.000001000.00000 89 D32 -0.13042 0.13042 0.000001000.00000 90 D33 -0.12819 0.12819 0.000001000.00000 91 D34 -0.09126 0.09126 0.000001000.00000 92 D35 -0.10591 0.10591 0.000001000.00000 93 D36 -0.10369 0.10369 0.000001000.00000 94 D37 -0.01361 0.01361 0.000001000.00000 95 D38 -0.06968 0.06968 0.000001000.00000 96 D39 0.05547 -0.05547 0.000001000.00000 97 D40 0.00510 -0.00510 0.000001000.00000 98 D41 -0.11610 0.11610 0.000001000.00000 99 D42 0.00905 -0.00905 0.000001000.00000 100 D43 0.05779 -0.05779 0.000001000.00000 101 D44 0.12292 -0.12292 0.000001000.00000 102 D45 0.00172 -0.00172 0.000001000.00000 103 D46 0.12687 -0.12687 0.000001000.00000 104 D47 -0.06870 0.06870 0.000001000.00000 105 D48 -0.00356 0.00356 0.000001000.00000 106 D49 -0.12476 0.12476 0.000001000.00000 107 D50 0.00039 -0.00039 0.000001000.00000 108 D51 0.13212 -0.13212 0.000001000.00000 109 D52 0.20386 -0.20386 0.000001000.00000 110 D53 0.18212 -0.18212 0.000001000.00000 RFO step: Lambda0=9.298462086D-02 Lambda=-5.92239785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.03511997 RMS(Int)= 0.00222313 Iteration 2 RMS(Cart)= 0.00147531 RMS(Int)= 0.00089433 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00089431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55535 0.07426 0.00000 0.02167 0.02164 2.57699 R2 3.40178 0.05718 0.00000 0.10747 0.10757 3.50935 R3 1.69568 0.15284 0.00000 0.04806 0.05023 1.74591 R4 2.02201 0.00036 0.00000 0.00015 0.00015 2.02216 R5 2.79045 -0.08393 0.00000 -0.01962 -0.01980 2.77065 R6 2.02201 0.00006 0.00000 0.00002 0.00002 2.02203 R7 2.66166 0.03107 0.00000 0.00425 0.00410 2.66576 R8 2.02201 0.00092 0.00000 0.00038 0.00038 2.02239 R9 3.43951 0.05472 0.00000 0.10843 0.10751 3.54702 R10 1.71061 0.14196 0.00000 0.02985 0.03213 1.74275 R11 2.02201 0.00451 0.00000 0.00189 0.00189 2.02389 R12 2.54719 0.10133 0.00000 0.01576 0.01603 2.56322 R13 2.85611 0.05253 0.00000 -0.04453 -0.04493 2.81118 R14 2.02545 0.00303 0.00000 0.00167 0.00167 2.02712 R15 2.02545 0.00198 0.00000 0.00122 0.00122 2.02668 R16 2.78902 0.04285 0.00000 -0.05826 -0.05953 2.72949 R17 2.02545 0.00141 0.00000 0.00099 0.00099 2.02644 R18 2.02545 0.00233 0.00000 0.00137 0.00137 2.02683 A1 2.30701 -0.02756 0.00000 -0.01613 -0.01664 2.29036 A2 1.87471 -0.00299 0.00000 0.01779 0.01635 1.89106 A3 2.11577 0.01319 0.00000 0.01865 0.01820 2.13397 A4 0.95446 0.00476 0.00000 -0.08704 -0.08573 0.86873 A5 1.78010 0.00802 0.00000 0.00702 0.00753 1.78763 A6 2.16274 -0.00562 0.00000 0.00193 0.00023 2.16297 A7 1.99419 0.02732 0.00000 0.02106 0.02105 2.01524 A8 2.14450 -0.01086 0.00000 -0.00823 -0.00822 2.13628 A9 2.14450 -0.01646 0.00000 -0.01283 -0.01283 2.13167 A10 2.10070 0.02620 0.00000 0.00958 0.00944 2.11014 A11 2.08864 -0.01212 0.00000 -0.00390 -0.00382 2.08481 A12 2.08867 -0.01403 0.00000 -0.00567 -0.00561 2.08306 A13 2.22253 -0.00785 0.00000 -0.00480 -0.00529 2.21724 A14 2.09647 -0.00199 0.00000 -0.00685 -0.00848 2.08799 A15 2.02824 0.00312 0.00000 0.01949 0.01930 2.04754 A16 0.97545 0.00930 0.00000 -0.07998 -0.07863 0.89682 A17 1.89235 0.00106 0.00000 0.00551 0.00526 1.89761 A18 2.01397 -0.00189 0.00000 0.02022 0.01946 2.03343 A19 1.94311 -0.00808 0.00000 -0.00370 -0.00315 1.93996 A20 1.50923 -0.00386 0.00000 -0.02508 -0.02424 1.48498 A21 1.69180 0.02737 0.00000 -0.02031 -0.02133 1.67047 A22 2.02004 -0.00533 0.00000 -0.03992 -0.03925 1.98078 A23 2.13355 0.00205 0.00000 0.00368 0.00307 2.13663 A24 2.07307 -0.01036 0.00000 0.01508 0.01483 2.08790 A25 1.85090 0.02217 0.00000 0.00026 -0.00149 1.84941 A26 1.20422 -0.01096 0.00000 0.00519 0.00654 1.21075 A27 1.95957 0.00178 0.00000 0.00518 0.00467 1.96424 A28 1.98966 -0.01039 0.00000 -0.00869 -0.00905 1.98060 A29 1.50348 -0.00229 0.00000 -0.01543 -0.01372 1.48976 A30 1.63371 0.02470 0.00000 -0.02686 -0.02777 1.60595 A31 1.81263 -0.02113 0.00000 -0.04528 -0.04383 1.76881 A32 2.17326 -0.00411 0.00000 0.00124 0.00030 2.17356 A33 2.02301 -0.00111 0.00000 0.01949 0.01944 2.04246 A34 1.98377 0.03747 0.00000 -0.00189 -0.00467 1.97910 A35 1.27084 -0.00898 0.00000 0.01444 0.01586 1.28671 A36 1.97917 0.00060 0.00000 0.00332 0.00282 1.98199 A37 2.48549 -0.03350 0.00000 0.14371 0.14324 2.62873 A38 4.51405 0.04116 0.00000 -0.04366 -0.04720 4.46686 A39 1.66802 -0.04941 0.00000 0.09415 0.09462 1.76263 D1 -0.00513 0.01253 0.00000 0.03951 0.04016 0.03502 D2 3.13621 0.01447 0.00000 0.04011 0.04074 -3.10623 D3 -1.01338 0.00312 0.00000 0.13949 0.13874 -0.87464 D4 2.12796 0.00506 0.00000 0.14008 0.13933 2.26729 D5 2.63572 -0.00259 0.00000 0.07085 0.07092 2.70664 D6 -0.50612 -0.00065 0.00000 0.07145 0.07151 -0.43461 D7 -0.10591 -0.00954 0.00000 -0.04318 -0.04366 -0.14957 D8 2.09804 -0.01782 0.00000 -0.05167 -0.05211 2.04593 D9 -2.20876 -0.01846 0.00000 -0.04771 -0.04792 -2.25668 D10 1.31733 0.01401 0.00000 -0.08998 -0.09029 1.22704 D11 -2.76190 0.00572 0.00000 -0.09846 -0.09874 -2.86064 D12 -0.78552 0.00509 0.00000 -0.09450 -0.09454 -0.88007 D13 -2.81440 0.00033 0.00000 -0.07420 -0.07385 -2.88825 D14 -0.61045 -0.00795 0.00000 -0.08269 -0.08230 -0.69275 D15 1.36593 -0.00859 0.00000 -0.07872 -0.07810 1.28783 D16 2.26562 -0.03304 0.00000 -0.01589 -0.01469 2.25093 D17 -1.40051 -0.02028 0.00000 0.06131 0.06117 -1.33934 D18 0.10177 -0.00182 0.00000 -0.00426 -0.00425 0.09752 D19 -2.93024 -0.00150 0.00000 -0.00394 -0.00402 -2.93425 D20 -3.03957 -0.00376 0.00000 -0.00485 -0.00483 -3.04440 D21 0.21160 -0.00345 0.00000 -0.00453 -0.00460 0.20700 D22 -0.10497 -0.00638 0.00000 -0.02385 -0.02473 -0.12970 D23 1.08373 0.00202 0.00000 -0.13319 -0.13220 0.95153 D24 -2.63481 0.00010 0.00000 -0.06685 -0.06739 -2.70220 D25 2.92704 -0.00657 0.00000 -0.02407 -0.02485 2.90219 D26 -2.16745 0.00182 0.00000 -0.13340 -0.13232 -2.29977 D27 0.39720 -0.00010 0.00000 -0.06706 -0.06751 0.32969 D28 -0.01108 0.00640 0.00000 0.01741 0.01768 0.00660 D29 -2.16397 0.00729 0.00000 0.02479 0.02495 -2.13902 D30 2.16394 0.00638 0.00000 0.02189 0.02168 2.18562 D31 -1.82998 -0.00059 0.00000 0.07349 0.07459 -1.75538 D32 2.30032 0.00030 0.00000 0.08087 0.08187 2.38218 D33 0.34505 -0.00061 0.00000 0.07797 0.07859 0.42364 D34 2.55640 0.00119 0.00000 0.06207 0.06179 2.61818 D35 0.40351 0.00209 0.00000 0.06945 0.06906 0.47257 D36 -1.55176 0.00118 0.00000 0.06655 0.06579 -1.48598 D37 0.09268 -0.00120 0.00000 0.00892 0.00928 0.10196 D38 -1.69669 0.01276 0.00000 0.03610 0.03483 -1.66186 D39 1.96062 0.02280 0.00000 -0.01883 -0.02010 1.94053 D40 0.04901 -0.00046 0.00000 -0.00465 -0.00482 0.04419 D41 -2.25780 -0.03008 0.00000 0.04923 0.05004 -2.20775 D42 1.39952 -0.02005 0.00000 -0.00570 -0.00488 1.39463 D43 1.83252 -0.01083 0.00000 -0.02408 -0.02248 1.81004 D44 2.34997 0.03274 0.00000 -0.05078 -0.05180 2.29816 D45 0.04316 0.00312 0.00000 0.00311 0.00307 0.04622 D46 -2.58271 0.01316 0.00000 -0.05183 -0.05186 -2.63457 D47 -1.84891 -0.02436 0.00000 0.02862 0.03019 -1.81872 D48 -1.33147 0.01921 0.00000 0.00192 0.00087 -1.33060 D49 2.64491 -0.01041 0.00000 0.05580 0.05574 2.70064 D50 0.01904 -0.00037 0.00000 0.00087 0.00081 0.01985 D51 -1.99621 0.00671 0.00000 -0.06755 -0.06795 -2.06415 D52 0.41559 0.01350 0.00000 -0.10971 -0.10974 0.30586 D53 2.31033 0.00423 0.00000 -0.10053 -0.10016 2.21017 Item Value Threshold Converged? Maximum Force 0.152843 0.000450 NO RMS Force 0.030018 0.000300 NO Maximum Displacement 0.184014 0.001800 NO RMS Displacement 0.035053 0.001200 NO Predicted change in Energy=-1.226609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379192 0.608619 -0.669271 2 6 0 -1.725815 0.396567 -0.705039 3 6 0 -2.251644 -0.493502 0.334636 4 6 0 -1.416100 -0.981459 1.361147 5 6 0 0.445630 -0.782798 1.493917 6 6 0 0.938179 -0.074684 0.447118 7 1 0 -0.936053 -0.388273 1.879006 8 1 0 -1.697572 -1.903719 1.827245 9 1 0 -3.255231 -0.857152 0.257790 10 1 0 -2.357910 0.847745 -1.441125 11 1 0 -0.144957 0.846248 0.192267 12 1 0 0.178310 0.888765 -1.538626 13 1 0 1.344965 -0.510682 -0.444149 14 1 0 0.465261 -1.854928 1.523089 15 1 0 0.436690 -0.344949 2.472898 16 1 0 1.320528 0.904913 0.658216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363685 0.000000 3 C 2.393444 1.466166 0.000000 4 C 2.779590 2.502799 1.410659 0.000000 5 C 2.701066 3.307792 2.950070 1.877001 0.000000 6 C 1.857066 2.940477 3.219166 2.683341 1.356399 7 H 2.792419 2.813714 2.031484 0.922221 1.487613 8 H 3.779227 3.421195 2.126873 1.070999 2.441493 9 H 3.358500 2.199538 1.070203 2.148314 3.902553 10 H 2.137349 1.070013 2.227905 3.476452 4.374126 11 H 0.923895 1.872560 2.500666 2.514478 2.167229 12 H 1.070079 2.136075 3.365182 3.801126 3.473025 13 H 2.067906 3.212609 3.680000 3.332297 2.153823 14 H 3.404204 3.851571 3.263046 2.080551 1.072707 15 H 3.383516 3.914787 3.438222 2.252547 1.072472 16 H 2.176938 3.375957 3.849763 3.397299 2.076586 6 7 8 9 10 6 C 0.000000 7 H 2.379367 0.000000 8 H 3.492464 1.696811 0.000000 9 H 4.269987 2.868236 2.446384 0.000000 10 H 3.909032 3.817419 4.323059 2.568690 0.000000 11 H 1.444385 2.234942 3.556134 3.546783 2.750478 12 H 2.334269 3.814818 4.758780 4.250240 2.538425 13 H 1.072346 3.258079 4.044357 4.666323 4.068239 14 H 2.133222 2.059474 2.184659 4.054454 4.905231 15 H 2.104358 1.496332 2.720608 4.335820 4.954985 16 H 1.072550 2.873119 4.285320 4.919632 4.235729 11 12 13 14 15 11 H 0.000000 12 H 1.761334 0.000000 13 H 2.113327 2.125421 0.000000 14 H 3.072427 4.121200 2.539863 0.000000 15 H 2.637905 4.204894 3.059673 1.784094 0.000000 16 H 1.538894 2.476093 1.794356 3.015992 2.374109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358201 -1.349703 0.024312 2 6 0 1.525115 -0.644063 0.028968 3 6 0 1.380510 0.813716 -0.031150 4 6 0 0.107507 1.418555 0.028793 5 6 0 -1.557984 0.553710 -0.007467 6 6 0 -1.409063 -0.791686 -0.094377 7 1 0 -0.456295 1.225654 0.732645 8 1 0 0.001934 2.386756 -0.416718 9 1 0 2.241002 1.420382 -0.223096 10 1 0 2.482579 -1.119709 0.073120 11 1 0 -0.199615 -0.993587 0.668985 12 1 0 0.303767 -2.361455 -0.319873 13 1 0 -1.431932 -1.347920 -1.010895 14 1 0 -1.754260 1.167195 -0.865262 15 1 0 -1.924080 0.988982 0.901768 16 1 0 -1.688816 -1.369471 0.764847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1552499 3.7884559 2.2752711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.9554979025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.000494 0.000884 0.011387 Ang= -1.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724285. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.344969976 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.9964 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032742234 0.007085171 -0.140342505 2 6 -0.061386698 -0.084622571 0.061585013 3 6 0.028691544 0.051245061 -0.067258713 4 6 -0.101103390 -0.088614358 -0.072785668 5 6 0.018405621 -0.083695339 0.011296700 6 6 0.057534074 -0.022889648 -0.049073098 7 1 -0.001653882 0.125126896 0.121773932 8 1 0.001021479 -0.000994498 0.004820492 9 1 0.000570516 -0.003861638 -0.002138823 10 1 0.000285650 -0.014477660 -0.009913479 11 1 0.011932990 0.120182936 0.116813167 12 1 -0.000514964 0.014882318 0.005227740 13 1 0.018553437 -0.013057716 0.014882752 14 1 0.024405091 -0.000753406 0.001007917 15 1 0.018364535 0.000989965 0.000658063 16 1 0.017636231 -0.006545510 0.003446509 ------------------------------------------------------------------- Cartesian Forces: Max 0.140342505 RMS 0.054382709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117059541 RMS 0.024332386 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02457 0.01174 0.01550 0.01792 0.02004 Eigenvalues --- 0.02195 0.02493 0.03195 0.03693 0.04414 Eigenvalues --- 0.04929 0.05484 0.05610 0.06493 0.08181 Eigenvalues --- 0.08605 0.09438 0.10255 0.11179 0.11880 Eigenvalues --- 0.12778 0.13515 0.14616 0.15895 0.16000 Eigenvalues --- 0.17025 0.18502 0.20922 0.33965 0.36998 Eigenvalues --- 0.37000 0.37000 0.37001 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.41690 0.48666 0.51895 Eigenvalues --- 0.53784 0.571051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A37 D23 D26 D3 D4 1 0.28492 -0.23180 -0.22775 0.22298 0.22077 A39 D52 R13 R16 D53 1 0.20352 -0.20345 -0.18786 -0.18764 -0.18001 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00100 -0.00100 -0.05030 -0.02457 2 R2 -0.12099 0.12099 0.00243 0.01174 3 R3 -0.02082 0.02082 0.00104 0.01550 4 R4 0.00000 0.00000 0.00155 0.01792 5 R5 -0.03363 0.03363 0.00551 0.02004 6 R6 0.00000 0.00000 0.01403 0.02195 7 R7 0.01153 -0.01153 0.00034 0.02493 8 R8 0.00001 -0.00001 -0.01936 0.03195 9 R9 -0.13491 0.13491 -0.01180 0.03693 10 R10 0.01339 -0.01339 -0.00055 0.04414 11 R11 0.00004 -0.00004 0.00146 0.04929 12 R12 0.02684 -0.02684 -0.00233 0.05484 13 R13 0.18786 -0.18786 0.00363 0.05610 14 R14 -0.00068 0.00068 0.00772 0.06493 15 R15 -0.00069 0.00069 -0.00175 0.08181 16 R16 0.18764 -0.18764 -0.00584 0.08605 17 R17 -0.00069 0.00069 0.00450 0.09438 18 R18 -0.00069 0.00069 -0.01654 0.10255 19 A1 -0.00969 0.00969 0.03913 0.11179 20 A2 -0.01813 0.01813 0.00667 0.11880 21 A3 -0.01648 0.01648 0.01022 0.12778 22 A4 0.16877 -0.16877 0.00192 0.13515 23 A5 -0.00517 0.00517 0.00376 0.14616 24 A6 -0.01689 0.01689 -0.00044 0.15895 25 A7 -0.00304 0.00304 0.00141 0.16000 26 A8 0.00156 -0.00156 -0.00950 0.17025 27 A9 0.00147 -0.00147 -0.01773 0.18502 28 A10 0.00933 -0.00933 -0.00093 0.20922 29 A11 -0.00498 0.00498 -0.03760 0.33965 30 A12 -0.00470 0.00470 0.00102 0.36998 31 A13 -0.01391 0.01391 0.00001 0.37000 32 A14 0.01693 -0.01693 0.00000 0.37000 33 A15 -0.02780 0.02780 -0.00065 0.37001 34 A16 0.17934 -0.17934 0.00037 0.37229 35 A17 -0.00517 0.00517 0.00000 0.37230 36 A18 -0.04569 0.04569 0.00000 0.37230 37 A19 0.00867 -0.00867 0.00154 0.37230 38 A20 0.04774 -0.04774 0.00395 0.41690 39 A21 0.05950 -0.05950 0.00947 0.48666 40 A22 0.07014 -0.07014 0.00934 0.51895 41 A23 -0.00240 0.00240 0.04403 0.53784 42 A24 -0.04121 0.04121 0.09398 0.57105 43 A25 0.02549 -0.02549 0.000001000.00000 44 A26 -0.01415 0.01415 0.000001000.00000 45 A27 -0.00693 0.00693 0.000001000.00000 46 A28 0.00999 -0.00999 0.000001000.00000 47 A29 0.03709 -0.03709 0.000001000.00000 48 A30 0.06459 -0.06459 0.000001000.00000 49 A31 0.06731 -0.06731 0.000001000.00000 50 A32 -0.01296 0.01296 0.000001000.00000 51 A33 -0.02801 0.02801 0.000001000.00000 52 A34 0.04340 -0.04340 0.000001000.00000 53 A35 -0.02751 0.02751 0.000001000.00000 54 A36 -0.00610 0.00610 0.000001000.00000 55 A37 -0.28492 0.28492 0.000001000.00000 56 A38 0.14843 -0.14843 0.000001000.00000 57 A39 -0.20352 0.20352 0.000001000.00000 58 D1 -0.00719 0.00719 0.000001000.00000 59 D2 -0.00498 0.00498 0.000001000.00000 60 D3 -0.22298 0.22298 0.000001000.00000 61 D4 -0.22077 0.22077 0.000001000.00000 62 D5 -0.10733 0.10733 0.000001000.00000 63 D6 -0.10513 0.10513 0.000001000.00000 64 D7 0.01593 -0.01593 0.000001000.00000 65 D8 0.02135 -0.02135 0.000001000.00000 66 D9 0.01062 -0.01062 0.000001000.00000 67 D10 0.17422 -0.17422 0.000001000.00000 68 D11 0.17965 -0.17965 0.000001000.00000 69 D12 0.16891 -0.16891 0.000001000.00000 70 D13 0.10391 -0.10391 0.000001000.00000 71 D14 0.10934 -0.10934 0.000001000.00000 72 D15 0.09860 -0.09860 0.000001000.00000 73 D16 -0.04155 0.04155 0.000001000.00000 74 D17 -0.15945 0.15945 0.000001000.00000 75 D18 0.00244 -0.00244 0.000001000.00000 76 D19 0.00648 -0.00648 0.000001000.00000 77 D20 0.00024 -0.00024 0.000001000.00000 78 D21 0.00428 -0.00428 0.000001000.00000 79 D22 -0.00301 0.00301 0.000001000.00000 80 D23 0.23180 -0.23180 0.000001000.00000 81 D24 0.10092 -0.10092 0.000001000.00000 82 D25 -0.00706 0.00706 0.000001000.00000 83 D26 0.22775 -0.22775 0.000001000.00000 84 D27 0.09687 -0.09687 0.000001000.00000 85 D28 0.01126 -0.01126 0.000001000.00000 86 D29 -0.00678 0.00678 0.000001000.00000 87 D30 -0.00019 0.00019 0.000001000.00000 88 D31 -0.13217 0.13217 0.000001000.00000 89 D32 -0.15021 0.15021 0.000001000.00000 90 D33 -0.14362 0.14362 0.000001000.00000 91 D34 -0.09133 0.09133 0.000001000.00000 92 D35 -0.10936 0.10936 0.000001000.00000 93 D36 -0.10277 0.10277 0.000001000.00000 94 D37 -0.01199 0.01199 0.000001000.00000 95 D38 -0.06223 0.06223 0.000001000.00000 96 D39 0.05987 -0.05987 0.000001000.00000 97 D40 0.00664 -0.00664 0.000001000.00000 98 D41 -0.11685 0.11685 0.000001000.00000 99 D42 0.00525 -0.00525 0.000001000.00000 100 D43 0.05387 -0.05387 0.000001000.00000 101 D44 0.12712 -0.12712 0.000001000.00000 102 D45 0.00364 -0.00364 0.000001000.00000 103 D46 0.12574 -0.12574 0.000001000.00000 104 D47 -0.07068 0.07068 0.000001000.00000 105 D48 0.00257 -0.00257 0.000001000.00000 106 D49 -0.12092 0.12092 0.000001000.00000 107 D50 0.00118 -0.00118 0.000001000.00000 108 D51 0.13302 -0.13302 0.000001000.00000 109 D52 0.20345 -0.20345 0.000001000.00000 110 D53 0.18001 -0.18001 0.000001000.00000 RFO step: Lambda0=3.949270801D-02 Lambda=-4.69021992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.03766612 RMS(Int)= 0.00182969 Iteration 2 RMS(Cart)= 0.00127953 RMS(Int)= 0.00066948 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00066946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57699 0.04573 0.00000 0.01827 0.01804 2.59503 R2 3.50935 0.06284 0.00000 0.14588 0.14605 3.65539 R3 1.74591 0.11512 0.00000 0.05829 0.05930 1.80521 R4 2.02216 -0.00062 0.00000 -0.00072 -0.00072 2.02143 R5 2.77065 -0.06804 0.00000 -0.03081 -0.03104 2.73962 R6 2.02203 0.00055 0.00000 0.00053 0.00053 2.02256 R7 2.66576 0.01425 0.00000 -0.00340 -0.00340 2.66236 R8 2.02239 0.00093 0.00000 0.00067 0.00067 2.02306 R9 3.54702 0.06107 0.00000 0.13774 0.13733 3.68435 R10 1.74275 0.11706 0.00000 0.04881 0.05045 1.79319 R11 2.02389 0.00269 0.00000 0.00140 0.00140 2.02530 R12 2.56322 0.07012 0.00000 0.01613 0.01643 2.57965 R13 2.81118 0.05167 0.00000 0.01500 0.01460 2.82578 R14 2.02712 0.00123 0.00000 0.00074 0.00074 2.02786 R15 2.02668 0.00085 0.00000 0.00066 0.00066 2.02734 R16 2.72949 0.04431 0.00000 -0.00436 -0.00519 2.72430 R17 2.02644 -0.00002 0.00000 -0.00006 -0.00006 2.02638 R18 2.02683 0.00099 0.00000 0.00070 0.00070 2.02752 A1 2.29036 -0.02199 0.00000 -0.02525 -0.02505 2.26531 A2 1.89106 -0.00473 0.00000 0.02315 0.02102 1.91208 A3 2.13397 0.01173 0.00000 0.01614 0.01589 2.14986 A4 0.86873 0.00666 0.00000 -0.07034 -0.06916 0.79957 A5 1.78763 0.00455 0.00000 0.00762 0.00759 1.79522 A6 2.16297 -0.00387 0.00000 -0.00589 -0.00682 2.15614 A7 2.01524 0.02238 0.00000 0.02811 0.02725 2.04249 A8 2.13628 -0.00887 0.00000 -0.01105 -0.01064 2.12564 A9 2.13167 -0.01351 0.00000 -0.01706 -0.01665 2.11502 A10 2.11014 0.02279 0.00000 0.01616 0.01549 2.12563 A11 2.08481 -0.01053 0.00000 -0.00694 -0.00657 2.07824 A12 2.08306 -0.01225 0.00000 -0.00939 -0.00907 2.07400 A13 2.21724 -0.00776 0.00000 -0.01032 -0.01057 2.20667 A14 2.08799 -0.00230 0.00000 -0.00654 -0.00813 2.07986 A15 2.04754 0.00412 0.00000 0.01719 0.01722 2.06476 A16 0.89682 0.01039 0.00000 -0.05665 -0.05534 0.84148 A17 1.89761 -0.00039 0.00000 -0.00025 -0.00031 1.89731 A18 2.03343 -0.00230 0.00000 0.01730 0.01666 2.05009 A19 1.93996 -0.00837 0.00000 -0.00312 -0.00304 1.93693 A20 1.48498 -0.00129 0.00000 -0.01404 -0.01350 1.47148 A21 1.67047 0.02283 0.00000 -0.01317 -0.01361 1.65686 A22 1.98078 -0.00766 0.00000 -0.03833 -0.03778 1.94300 A23 2.13663 0.00190 0.00000 0.00145 0.00110 2.13772 A24 2.08790 -0.00908 0.00000 0.00574 0.00568 2.09359 A25 1.84941 0.02058 0.00000 0.00535 0.00398 1.85339 A26 1.21075 -0.00656 0.00000 0.01373 0.01450 1.22525 A27 1.96424 0.00226 0.00000 0.00667 0.00653 1.97077 A28 1.98060 -0.00822 0.00000 -0.01190 -0.01269 1.96791 A29 1.48976 -0.00045 0.00000 -0.00237 -0.00102 1.48875 A30 1.60595 0.01929 0.00000 -0.01740 -0.01775 1.58820 A31 1.76881 -0.01721 0.00000 -0.03380 -0.03277 1.73604 A32 2.17356 -0.00362 0.00000 -0.00694 -0.00768 2.16588 A33 2.04246 -0.00138 0.00000 0.01650 0.01676 2.05922 A34 1.97910 0.02836 0.00000 -0.00357 -0.00553 1.97357 A35 1.28671 -0.00262 0.00000 0.02164 0.02213 1.30884 A36 1.98199 0.00126 0.00000 0.00417 0.00405 1.98604 A37 2.62873 -0.02607 0.00000 0.12432 0.12344 2.75217 A38 4.46686 0.03530 0.00000 -0.03303 -0.03573 4.43113 A39 1.76263 -0.03764 0.00000 0.08405 0.08426 1.84690 D1 0.03502 0.01330 0.00000 0.06135 0.06189 0.09691 D2 -3.10623 0.01631 0.00000 0.07068 0.07093 -3.03530 D3 -0.87464 0.00255 0.00000 0.13033 0.13067 -0.74396 D4 2.26729 0.00556 0.00000 0.13966 0.13972 2.40701 D5 2.70664 -0.00258 0.00000 0.05973 0.05987 2.76651 D6 -0.43461 0.00043 0.00000 0.06906 0.06891 -0.36570 D7 -0.14957 -0.01088 0.00000 -0.05983 -0.05972 -0.20930 D8 2.04593 -0.01686 0.00000 -0.07122 -0.07128 1.97465 D9 -2.25668 -0.01701 0.00000 -0.06577 -0.06583 -2.32251 D10 1.22704 0.01096 0.00000 -0.06924 -0.06914 1.15790 D11 -2.86064 0.00497 0.00000 -0.08062 -0.08070 -2.94135 D12 -0.88007 0.00483 0.00000 -0.07518 -0.07525 -0.95532 D13 -2.88825 -0.00029 0.00000 -0.06210 -0.06165 -2.94990 D14 -0.69275 -0.00627 0.00000 -0.07349 -0.07321 -0.76596 D15 1.28783 -0.00642 0.00000 -0.06804 -0.06776 1.22007 D16 2.25093 -0.02719 0.00000 -0.03456 -0.03422 2.21671 D17 -1.33934 -0.01713 0.00000 0.04452 0.04398 -1.29536 D18 0.09752 -0.00107 0.00000 -0.00693 -0.00706 0.09047 D19 -2.93425 -0.00035 0.00000 -0.00454 -0.00488 -2.93913 D20 -3.04440 -0.00406 0.00000 -0.01624 -0.01604 -3.06045 D21 0.20700 -0.00334 0.00000 -0.01384 -0.01386 0.19314 D22 -0.12970 -0.00900 0.00000 -0.04270 -0.04376 -0.17346 D23 0.95153 0.00111 0.00000 -0.12110 -0.12050 0.83103 D24 -2.70220 -0.00053 0.00000 -0.05797 -0.05855 -2.76075 D25 2.90219 -0.00961 0.00000 -0.04494 -0.04578 2.85640 D26 -2.29977 0.00049 0.00000 -0.12334 -0.12253 -2.42229 D27 0.32969 -0.00115 0.00000 -0.06021 -0.06057 0.26911 D28 0.00660 0.00755 0.00000 0.03717 0.03724 0.04383 D29 -2.13902 0.00725 0.00000 0.04175 0.04185 -2.09717 D30 2.18562 0.00626 0.00000 0.03538 0.03528 2.22090 D31 -1.75538 -0.00074 0.00000 0.07435 0.07509 -1.68029 D32 2.38218 -0.00104 0.00000 0.07893 0.07970 2.46189 D33 0.42364 -0.00203 0.00000 0.07255 0.07313 0.49678 D34 2.61818 0.00112 0.00000 0.05640 0.05598 2.67416 D35 0.47257 0.00082 0.00000 0.06098 0.06059 0.53316 D36 -1.48598 -0.00017 0.00000 0.05461 0.05402 -1.43196 D37 0.10196 -0.00038 0.00000 0.00552 0.00590 0.10786 D38 -1.66186 0.00878 0.00000 0.02207 0.02141 -1.64045 D39 1.94053 0.01795 0.00000 -0.01453 -0.01516 1.92537 D40 0.04419 -0.00332 0.00000 -0.00886 -0.00864 0.03555 D41 -2.20775 -0.02380 0.00000 0.03747 0.03803 -2.16972 D42 1.39463 -0.01462 0.00000 0.00087 0.00147 1.39610 D43 1.81004 -0.00693 0.00000 -0.01390 -0.01290 1.79715 D44 2.29816 0.02271 0.00000 -0.04367 -0.04405 2.25411 D45 0.04622 0.00223 0.00000 0.00266 0.00261 0.04883 D46 -2.63457 0.01140 0.00000 -0.03394 -0.03395 -2.66853 D47 -1.81872 -0.01833 0.00000 0.02150 0.02244 -1.79628 D48 -1.33060 0.01131 0.00000 -0.00827 -0.00871 -1.33932 D49 2.70064 -0.00917 0.00000 0.03806 0.03795 2.73859 D50 0.01985 0.00000 0.00000 0.00146 0.00139 0.02123 D51 -2.06415 0.00751 0.00000 -0.04909 -0.04929 -2.11344 D52 0.30586 0.00931 0.00000 -0.08877 -0.08867 0.21719 D53 2.21017 0.00525 0.00000 -0.07589 -0.07553 2.13464 Item Value Threshold Converged? Maximum Force 0.117060 0.000450 NO RMS Force 0.024332 0.000300 NO Maximum Displacement 0.192403 0.001800 NO RMS Displacement 0.037669 0.001200 NO Predicted change in Energy=-2.951368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400256 0.649641 -0.679740 2 6 0 -1.746765 0.381771 -0.710044 3 6 0 -2.266421 -0.499357 0.317247 4 6 0 -1.456169 -0.973684 1.367668 5 6 0 0.480384 -0.796032 1.507091 6 6 0 0.982795 -0.084431 0.456052 7 1 0 -0.910058 -0.360670 1.843506 8 1 0 -1.757056 -1.866809 1.877984 9 1 0 -3.262166 -0.880515 0.220791 10 1 0 -2.387133 0.795206 -1.461395 11 1 0 -0.125755 0.806905 0.221632 12 1 0 0.148110 0.990581 -1.532561 13 1 0 1.362980 -0.527910 -0.443196 14 1 0 0.470440 -1.868941 1.524428 15 1 0 0.462796 -0.362197 2.488124 16 1 0 1.369364 0.897153 0.651531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373230 0.000000 3 C 2.407644 1.449743 0.000000 4 C 2.818158 2.497717 1.408858 0.000000 5 C 2.765452 3.356054 3.008103 1.949676 0.000000 6 C 1.934351 3.004600 3.278542 2.751429 1.365092 7 H 2.765393 2.787815 2.046563 0.948917 1.495341 8 H 3.836063 3.428426 2.136651 1.071740 2.508040 9 H 3.367917 2.180885 1.070558 2.141410 3.958332 10 H 2.140060 1.070294 2.203187 3.463996 4.423416 11 H 0.955276 1.917402 2.509564 2.500780 2.142246 12 H 1.069696 2.153540 3.386984 3.852710 3.541451 13 H 2.133443 3.251037 3.708321 3.380169 2.157426 14 H 3.458283 3.869698 3.289902 2.130230 1.073096 15 H 3.435700 3.957767 3.490006 2.304726 1.072822 16 H 2.228250 3.439442 3.909081 3.463599 2.095028 6 7 8 9 10 6 C 0.000000 7 H 2.363098 0.000000 8 H 3.564485 1.728308 0.000000 9 H 4.325367 2.904454 2.446308 0.000000 10 H 3.975775 3.800023 4.316802 2.530509 0.000000 11 H 1.441637 2.146821 3.543077 3.561525 2.818962 12 H 2.409757 3.787272 4.840057 4.266759 2.543756 13 H 1.072315 3.228572 4.112804 4.685850 4.104962 14 H 2.142058 2.069412 2.255382 4.075390 4.917168 15 H 2.115862 1.516662 2.750249 4.391446 5.006034 16 H 1.072918 2.863335 4.349503 4.979630 4.311163 11 12 13 14 15 11 H 0.000000 12 H 1.784917 0.000000 13 H 2.107145 2.228999 0.000000 14 H 3.035273 4.198326 2.542938 0.000000 15 H 2.617285 4.253814 3.070900 1.788588 0.000000 16 H 1.558313 2.504086 1.797017 3.036657 2.404350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355989 -1.378830 0.051030 2 6 0 1.527514 -0.663194 0.017059 3 6 0 1.415766 0.781116 -0.039819 4 6 0 0.170013 1.433184 0.048416 5 6 0 -1.586093 0.588761 -0.016994 6 6 0 -1.472612 -0.768524 -0.108523 7 1 0 -0.436366 1.181225 0.733445 8 1 0 0.088102 2.427528 -0.342988 9 1 0 2.288587 1.362351 -0.255331 10 1 0 2.483082 -1.145254 0.023168 11 1 0 -0.259447 -0.956557 0.647249 12 1 0 0.289653 -2.407148 -0.236044 13 1 0 -1.480137 -1.311364 -1.033253 14 1 0 -1.736483 1.213744 -0.876246 15 1 0 -1.937770 1.036790 0.892147 16 1 0 -1.762679 -1.356398 0.740841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0848608 3.6436003 2.2084447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4535464477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000621 0.000629 0.010849 Ang= -1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.375060151 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.9975 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061637628 0.026463721 -0.101493442 2 6 -0.026339091 -0.055090170 0.041772563 3 6 0.028981774 0.029006244 -0.035368540 4 6 -0.109781203 -0.052461600 -0.055274850 5 6 0.048536265 -0.063592613 -0.003403245 6 6 0.061764231 -0.040340891 -0.014104823 7 1 -0.006204794 0.095806928 0.083761494 8 1 0.001558813 0.000146011 0.004227419 9 1 0.001527675 -0.006468230 -0.004551897 10 1 0.001084202 -0.015176312 -0.010903319 11 1 0.001057217 0.086026100 0.075993579 12 1 0.000118673 0.011053386 0.005279889 13 1 0.012089232 -0.010221537 0.010925665 14 1 0.018054495 -0.000103965 -0.000327794 15 1 0.015305581 0.000913742 0.000206743 16 1 0.013884557 -0.005960815 0.003260557 ------------------------------------------------------------------- Cartesian Forces: Max 0.109781203 RMS 0.041903705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085496290 RMS 0.018417168 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02299 0.01125 0.01512 0.01776 0.01916 Eigenvalues --- 0.02096 0.02449 0.02970 0.03549 0.04465 Eigenvalues --- 0.04983 0.05508 0.05676 0.06475 0.08041 Eigenvalues --- 0.08481 0.09382 0.09947 0.10554 0.11932 Eigenvalues --- 0.12806 0.13815 0.14678 0.15895 0.15999 Eigenvalues --- 0.17223 0.18645 0.20928 0.34147 0.36998 Eigenvalues --- 0.37000 0.37000 0.37001 0.37228 0.37229 Eigenvalues --- 0.37230 0.37230 0.41681 0.49069 0.51978 Eigenvalues --- 0.54089 0.568971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A37 D23 D26 D3 D4 1 0.28967 -0.22584 -0.21856 0.21475 0.21229 A39 D52 R13 R16 D11 1 0.20402 -0.20234 -0.19661 -0.19139 -0.18113 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00097 -0.00097 -0.03814 -0.02299 2 R2 -0.11317 0.11317 0.00368 0.01125 3 R3 -0.02507 0.02507 -0.00677 0.01512 4 R4 -0.00003 0.00003 0.00209 0.01776 5 R5 -0.03657 0.03657 0.01319 0.01916 6 R6 0.00003 -0.00003 0.01196 0.02096 7 R7 0.01347 -0.01347 0.00059 0.02449 8 R8 0.00006 -0.00006 -0.01706 0.02970 9 R9 -0.12654 0.12654 -0.01406 0.03549 10 R10 0.00929 -0.00929 -0.00027 0.04465 11 R11 0.00018 -0.00018 0.00076 0.04983 12 R12 0.02845 -0.02845 -0.00159 0.05508 13 R13 0.19661 -0.19661 0.00319 0.05676 14 R14 -0.00060 0.00060 0.00722 0.06475 15 R15 -0.00063 0.00063 -0.00123 0.08041 16 R16 0.19139 -0.19139 -0.00591 0.08481 17 R17 -0.00068 0.00068 -0.00006 0.09382 18 R18 -0.00062 0.00062 0.03300 0.09947 19 A1 -0.01161 0.01161 0.03186 0.10554 20 A2 -0.01314 0.01314 0.00469 0.11932 21 A3 -0.01258 0.01258 0.00696 0.12806 22 A4 0.16359 -0.16359 -0.00008 0.13815 23 A5 -0.00732 0.00732 0.00311 0.14678 24 A6 -0.01406 0.01406 -0.00022 0.15895 25 A7 -0.00220 0.00220 0.00095 0.15999 26 A8 0.00138 -0.00138 -0.00660 0.17223 27 A9 0.00079 -0.00079 -0.01188 0.18645 28 A10 0.01260 -0.01260 0.00004 0.20928 29 A11 -0.00664 0.00664 -0.02621 0.34147 30 A12 -0.00661 0.00661 0.00009 0.36998 31 A13 -0.01573 0.01573 0.00021 0.37000 32 A14 0.02716 -0.02716 0.00000 0.37000 33 A15 -0.02705 0.02705 -0.00031 0.37001 34 A16 0.17798 -0.17798 0.00035 0.37228 35 A17 -0.00417 0.00417 0.00086 0.37229 36 A18 -0.04833 0.04833 0.00000 0.37230 37 A19 0.00574 -0.00574 0.00064 0.37230 38 A20 0.04428 -0.04428 -0.00182 0.41681 39 A21 0.06321 -0.06321 0.01322 0.49069 40 A22 0.06967 -0.06967 0.00233 0.51978 41 A23 0.00236 -0.00236 0.02245 0.54089 42 A24 -0.04058 0.04058 0.06516 0.56897 43 A25 0.02919 -0.02919 0.000001000.00000 44 A26 -0.02004 0.02004 0.000001000.00000 45 A27 -0.00773 0.00773 0.000001000.00000 46 A28 0.01165 -0.01165 0.000001000.00000 47 A29 0.03092 -0.03092 0.000001000.00000 48 A30 0.06514 -0.06514 0.000001000.00000 49 A31 0.06016 -0.06016 0.000001000.00000 50 A32 -0.00789 0.00789 0.000001000.00000 51 A33 -0.02764 0.02764 0.000001000.00000 52 A34 0.05170 -0.05170 0.000001000.00000 53 A35 -0.02967 0.02967 0.000001000.00000 54 A36 -0.00659 0.00659 0.000001000.00000 55 A37 -0.28967 0.28967 0.000001000.00000 56 A38 0.16399 -0.16399 0.000001000.00000 57 A39 -0.20402 0.20402 0.000001000.00000 58 D1 -0.00475 0.00475 0.000001000.00000 59 D2 -0.00228 0.00228 0.000001000.00000 60 D3 -0.21475 0.21475 0.000001000.00000 61 D4 -0.21229 0.21229 0.000001000.00000 62 D5 -0.10396 0.10396 0.000001000.00000 63 D6 -0.10150 0.10150 0.000001000.00000 64 D7 0.01094 -0.01094 0.000001000.00000 65 D8 0.01858 -0.01858 0.000001000.00000 66 D9 0.00608 -0.00608 0.000001000.00000 67 D10 0.17349 -0.17349 0.000001000.00000 68 D11 0.18113 -0.18113 0.000001000.00000 69 D12 0.16863 -0.16863 0.000001000.00000 70 D13 0.09612 -0.09612 0.000001000.00000 71 D14 0.10376 -0.10376 0.000001000.00000 72 D15 0.09126 -0.09126 0.000001000.00000 73 D16 -0.05116 0.05116 0.000001000.00000 74 D17 -0.16206 0.16206 0.000001000.00000 75 D18 0.00554 -0.00554 0.000001000.00000 76 D19 0.01283 -0.01283 0.000001000.00000 77 D20 0.00309 -0.00309 0.000001000.00000 78 D21 0.01039 -0.01039 0.000001000.00000 79 D22 -0.00910 0.00910 0.000001000.00000 80 D23 0.22584 -0.22584 0.000001000.00000 81 D24 0.09781 -0.09781 0.000001000.00000 82 D25 -0.01638 0.01638 0.000001000.00000 83 D26 0.21856 -0.21856 0.000001000.00000 84 D27 0.09053 -0.09053 0.000001000.00000 85 D28 0.01431 -0.01431 0.000001000.00000 86 D29 -0.00630 0.00630 0.000001000.00000 87 D30 0.00373 -0.00373 0.000001000.00000 88 D31 -0.14648 0.14648 0.000001000.00000 89 D32 -0.16709 0.16709 0.000001000.00000 90 D33 -0.15707 0.15707 0.000001000.00000 91 D34 -0.08995 0.08995 0.000001000.00000 92 D35 -0.11057 0.11057 0.000001000.00000 93 D36 -0.10054 0.10054 0.000001000.00000 94 D37 -0.01037 0.01037 0.000001000.00000 95 D38 -0.05594 0.05594 0.000001000.00000 96 D39 0.06407 -0.06407 0.000001000.00000 97 D40 0.00689 -0.00689 0.000001000.00000 98 D41 -0.11780 0.11780 0.000001000.00000 99 D42 0.00221 -0.00221 0.000001000.00000 100 D43 0.05100 -0.05100 0.000001000.00000 101 D44 0.13012 -0.13012 0.000001000.00000 102 D45 0.00543 -0.00543 0.000001000.00000 103 D46 0.12544 -0.12544 0.000001000.00000 104 D47 -0.07244 0.07244 0.000001000.00000 105 D48 0.00667 -0.00667 0.000001000.00000 106 D49 -0.11801 0.11801 0.000001000.00000 107 D50 0.00200 -0.00200 0.000001000.00000 108 D51 0.13457 -0.13457 0.000001000.00000 109 D52 0.20234 -0.20234 0.000001000.00000 110 D53 0.17778 -0.17778 0.000001000.00000 RFO step: Lambda0=2.833808221D-02 Lambda=-4.02078595D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.03594849 RMS(Int)= 0.00153616 Iteration 2 RMS(Cart)= 0.00111459 RMS(Int)= 0.00058644 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00058643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59503 0.01703 0.00000 0.00077 0.00051 2.59554 R2 3.65539 0.06334 0.00000 0.15779 0.15756 3.81295 R3 1.80521 0.07811 0.00000 0.04367 0.04428 1.84949 R4 2.02143 -0.00063 0.00000 -0.00033 -0.00033 2.02110 R5 2.73962 -0.04524 0.00000 -0.01025 -0.01053 2.72909 R6 2.02256 0.00114 0.00000 0.00124 0.00124 2.02380 R7 2.66236 -0.00379 0.00000 -0.01795 -0.01798 2.64437 R8 2.02306 0.00129 0.00000 0.00129 0.00129 2.02435 R9 3.68435 0.06138 0.00000 0.14977 0.14908 3.83343 R10 1.79319 0.08550 0.00000 0.03566 0.03703 1.83022 R11 2.02530 0.00145 0.00000 0.00067 0.00067 2.02597 R12 2.57965 0.03594 0.00000 -0.00408 -0.00373 2.57592 R13 2.82578 0.05056 0.00000 0.03226 0.03239 2.85817 R14 2.02786 -0.00007 0.00000 -0.00026 -0.00026 2.02760 R15 2.02734 0.00031 0.00000 0.00043 0.00043 2.02777 R16 2.72430 0.04650 0.00000 0.01978 0.01984 2.74414 R17 2.02638 -0.00065 0.00000 -0.00034 -0.00034 2.02604 R18 2.02752 0.00014 0.00000 0.00014 0.00014 2.02766 A1 2.26531 -0.01615 0.00000 -0.02042 -0.02018 2.24513 A2 1.91208 -0.00416 0.00000 0.02506 0.02338 1.93546 A3 2.14986 0.00901 0.00000 0.00927 0.00884 2.15870 A4 0.79957 0.00694 0.00000 -0.06169 -0.06099 0.73858 A5 1.79522 0.00187 0.00000 0.00521 0.00523 1.80045 A6 2.15614 -0.00263 0.00000 -0.00695 -0.00786 2.14828 A7 2.04249 0.01636 0.00000 0.02147 0.02039 2.06288 A8 2.12564 -0.00632 0.00000 -0.00822 -0.00774 2.11790 A9 2.11502 -0.01006 0.00000 -0.01338 -0.01288 2.10214 A10 2.12563 0.01755 0.00000 0.01245 0.01156 2.13719 A11 2.07824 -0.00833 0.00000 -0.00631 -0.00585 2.07240 A12 2.07400 -0.00927 0.00000 -0.00671 -0.00628 2.06771 A13 2.20667 -0.00690 0.00000 -0.00880 -0.00883 2.19785 A14 2.07986 -0.00146 0.00000 -0.00063 -0.00209 2.07777 A15 2.06476 0.00407 0.00000 0.01251 0.01238 2.07713 A16 0.84148 0.00947 0.00000 -0.05239 -0.05142 0.79006 A17 1.89731 -0.00143 0.00000 -0.00397 -0.00394 1.89336 A18 2.05009 -0.00243 0.00000 0.01531 0.01455 2.06464 A19 1.93693 -0.00715 0.00000 -0.00378 -0.00393 1.93300 A20 1.47148 0.00060 0.00000 -0.00990 -0.00945 1.46203 A21 1.65686 0.01637 0.00000 -0.01645 -0.01652 1.64034 A22 1.94300 -0.00755 0.00000 -0.03450 -0.03381 1.90919 A23 2.13772 0.00144 0.00000 0.00018 -0.00008 2.13765 A24 2.09359 -0.00712 0.00000 0.00513 0.00495 2.09854 A25 1.85339 0.01565 0.00000 -0.00219 -0.00361 1.84977 A26 1.22525 -0.00253 0.00000 0.01751 0.01790 1.24316 A27 1.97077 0.00235 0.00000 0.00769 0.00756 1.97833 A28 1.96791 -0.00597 0.00000 -0.01221 -0.01295 1.95497 A29 1.48875 0.00086 0.00000 -0.00035 0.00061 1.48935 A30 1.58820 0.01308 0.00000 -0.01765 -0.01761 1.57059 A31 1.73604 -0.01126 0.00000 -0.02217 -0.02122 1.71482 A32 2.16588 -0.00297 0.00000 -0.00651 -0.00715 2.15873 A33 2.05922 -0.00109 0.00000 0.01372 0.01383 2.07305 A34 1.97357 0.01782 0.00000 -0.01620 -0.01758 1.95598 A35 1.30884 0.00072 0.00000 0.02044 0.02030 1.32914 A36 1.98604 0.00143 0.00000 0.00505 0.00502 1.99106 A37 2.75217 -0.01772 0.00000 0.11602 0.11444 2.86661 A38 4.43113 0.02556 0.00000 -0.04653 -0.04906 4.38207 A39 1.84690 -0.02474 0.00000 0.08494 0.08516 1.93205 D1 0.09691 0.01321 0.00000 0.06433 0.06460 0.16151 D2 -3.03530 0.01673 0.00000 0.07998 0.07998 -2.95533 D3 -0.74396 0.00297 0.00000 0.12078 0.12150 -0.62246 D4 2.40701 0.00649 0.00000 0.13643 0.13688 2.54389 D5 2.76651 -0.00207 0.00000 0.04787 0.04802 2.81453 D6 -0.36570 0.00145 0.00000 0.06353 0.06340 -0.30230 D7 -0.20930 -0.01079 0.00000 -0.05975 -0.05943 -0.26873 D8 1.97465 -0.01482 0.00000 -0.06946 -0.06942 1.90522 D9 -2.32251 -0.01448 0.00000 -0.06293 -0.06289 -2.38540 D10 1.15790 0.00806 0.00000 -0.05705 -0.05695 1.10095 D11 -2.94135 0.00403 0.00000 -0.06676 -0.06694 -3.00829 D12 -0.95532 0.00437 0.00000 -0.06023 -0.06040 -1.01572 D13 -2.94990 -0.00041 0.00000 -0.04815 -0.04772 -2.99762 D14 -0.76596 -0.00444 0.00000 -0.05786 -0.05771 -0.82367 D15 1.22007 -0.00410 0.00000 -0.05133 -0.05117 1.16890 D16 2.21671 -0.02105 0.00000 -0.03512 -0.03522 2.18150 D17 -1.29536 -0.01302 0.00000 0.04228 0.04195 -1.25341 D18 0.09047 -0.00075 0.00000 -0.00657 -0.00661 0.08386 D19 -2.93913 0.00044 0.00000 -0.00009 -0.00038 -2.93951 D20 -3.06045 -0.00423 0.00000 -0.02210 -0.02181 -3.08226 D21 0.19314 -0.00304 0.00000 -0.01561 -0.01558 0.17756 D22 -0.17346 -0.01066 0.00000 -0.04987 -0.05066 -0.22412 D23 0.83103 -0.00083 0.00000 -0.11778 -0.11759 0.71344 D24 -2.76075 -0.00100 0.00000 -0.04869 -0.04917 -2.80992 D25 2.85640 -0.01179 0.00000 -0.05632 -0.05685 2.79955 D26 -2.42229 -0.00196 0.00000 -0.12423 -0.12378 -2.54607 D27 0.26911 -0.00213 0.00000 -0.05514 -0.05536 0.21375 D28 0.04383 0.00828 0.00000 0.04412 0.04405 0.08788 D29 -2.09717 0.00741 0.00000 0.04828 0.04824 -2.04893 D30 2.22090 0.00619 0.00000 0.03987 0.03969 2.26059 D31 -1.68029 -0.00079 0.00000 0.06999 0.07087 -1.60942 D32 2.46189 -0.00167 0.00000 0.07414 0.07507 2.53696 D33 0.49678 -0.00289 0.00000 0.06574 0.06652 0.56329 D34 2.67416 0.00104 0.00000 0.04759 0.04722 2.72138 D35 0.53316 0.00016 0.00000 0.05174 0.05142 0.58458 D36 -1.43196 -0.00106 0.00000 0.04334 0.04287 -1.38909 D37 0.10786 -0.00015 0.00000 0.00259 0.00280 0.11066 D38 -1.64045 0.00488 0.00000 0.01593 0.01556 -1.62489 D39 1.92537 0.01190 0.00000 -0.01997 -0.02028 1.90509 D40 0.03555 -0.00374 0.00000 -0.00687 -0.00656 0.02899 D41 -2.16972 -0.01572 0.00000 0.04174 0.04202 -2.12770 D42 1.39610 -0.00870 0.00000 0.00584 0.00618 1.40228 D43 1.79715 -0.00363 0.00000 -0.01251 -0.01192 1.78523 D44 2.25411 0.01338 0.00000 -0.04778 -0.04773 2.20638 D45 0.04883 0.00141 0.00000 0.00083 0.00085 0.04968 D46 -2.66853 0.00842 0.00000 -0.03507 -0.03500 -2.70352 D47 -1.79628 -0.01187 0.00000 0.02373 0.02423 -1.77205 D48 -1.33932 0.00514 0.00000 -0.01154 -0.01158 -1.35090 D49 2.73859 -0.00684 0.00000 0.03707 0.03700 2.77559 D50 0.02123 0.00018 0.00000 0.00117 0.00115 0.02239 D51 -2.11344 0.00689 0.00000 -0.03909 -0.03948 -2.15292 D52 0.21719 0.00607 0.00000 -0.07411 -0.07375 0.14344 D53 2.13464 0.00555 0.00000 -0.05918 -0.05909 2.07555 Item Value Threshold Converged? Maximum Force 0.085496 0.000450 NO RMS Force 0.018417 0.000300 NO Maximum Displacement 0.168909 0.001800 NO RMS Displacement 0.035925 0.001200 NO Predicted change in Energy=-3.030316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428559 0.691764 -0.683254 2 6 0 -1.764396 0.373972 -0.715691 3 6 0 -2.281790 -0.504522 0.307138 4 6 0 -1.498319 -0.957831 1.374302 5 6 0 0.519714 -0.808557 1.516924 6 6 0 1.026665 -0.097966 0.469948 7 1 0 -0.889273 -0.340750 1.805910 8 1 0 -1.814355 -1.825011 1.919749 9 1 0 -3.266887 -0.908510 0.189115 10 1 0 -2.406696 0.744821 -1.488254 11 1 0 -0.111569 0.773707 0.239065 12 1 0 0.109361 1.079963 -1.522190 13 1 0 1.381090 -0.546494 -0.437067 14 1 0 0.481674 -1.880834 1.520871 15 1 0 0.493395 -0.378439 2.499647 16 1 0 1.415035 0.885397 0.652905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373501 0.000000 3 C 2.417942 1.444170 0.000000 4 C 2.845890 2.492502 1.399341 0.000000 5 C 2.826830 3.405892 3.066666 2.028566 0.000000 6 C 2.017728 3.068955 3.337315 2.816517 1.363120 7 H 2.733913 2.763176 2.052376 0.968511 1.512481 8 H 3.876881 3.432719 2.136048 1.072096 2.577464 9 H 3.373131 2.172766 1.071238 2.129538 4.013903 10 H 2.136321 1.070949 2.190866 3.452304 4.473025 11 H 0.978707 1.950175 2.519596 2.492000 2.129554 12 H 1.069519 2.158664 3.402152 3.889333 3.601543 13 H 2.206517 3.289220 3.737953 3.426551 2.151447 14 H 3.507841 3.889882 3.317245 2.189472 1.072959 15 H 3.482268 4.000267 3.539018 2.359878 1.073051 16 H 2.285094 3.499056 3.964587 3.522150 2.101811 6 7 8 9 10 6 C 0.000000 7 H 2.348309 0.000000 8 H 3.627120 1.752646 0.000000 9 H 4.378406 2.930773 2.438220 0.000000 10 H 4.041387 3.785836 4.309221 2.507389 0.000000 11 H 1.452136 2.074088 3.532352 3.576084 2.872642 12 H 2.489493 3.753924 4.897601 4.275704 2.538506 13 H 1.072133 3.198096 4.171337 4.703918 4.137608 14 H 2.140110 2.081490 2.331087 4.095204 4.928648 15 H 2.117243 1.547405 2.784701 4.445139 5.057232 16 H 1.072990 2.853540 4.402291 5.035236 4.382916 11 12 13 14 15 11 H 0.000000 12 H 1.801283 0.000000 13 H 2.104308 2.332412 0.000000 14 H 3.006917 4.262060 2.534351 0.000000 15 H 2.608382 4.295299 3.072545 1.793134 0.000000 16 H 1.585642 2.544342 1.799862 3.045745 2.420157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364930 -1.399683 0.080494 2 6 0 1.532285 -0.679979 0.004254 3 6 0 1.443523 0.760469 -0.049206 4 6 0 0.227943 1.442897 0.072500 5 6 0 -1.619406 0.610744 -0.027028 6 6 0 -1.533367 -0.746363 -0.121657 7 1 0 -0.418739 1.138675 0.726156 8 1 0 0.163473 2.455805 -0.272827 9 1 0 2.321827 1.321838 -0.296186 10 1 0 2.485214 -1.166874 -0.038082 11 1 0 -0.300223 -0.929453 0.623011 12 1 0 0.291860 -2.438852 -0.161701 13 1 0 -1.524557 -1.278179 -1.052552 14 1 0 -1.729717 1.242441 -0.887278 15 1 0 -1.956588 1.068682 0.882939 16 1 0 -1.828000 -1.342583 0.720377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0351339 3.5017579 2.1474434 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3244881400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000707 0.000072 0.007914 Ang= -0.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724128. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.405437428 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.087337356 0.034774064 -0.077487978 2 6 0.001459623 -0.025921726 0.022119293 3 6 0.026695405 0.008202136 -0.004619129 4 6 -0.123143447 -0.026848838 -0.049324456 5 6 0.078760038 -0.044192284 -0.011533769 6 6 0.069943978 -0.053699303 0.018853203 7 1 -0.004590851 0.071820100 0.056788320 8 1 0.001302749 0.000872551 0.003978659 9 1 0.002478980 -0.008097722 -0.006879059 10 1 0.001421805 -0.015443851 -0.010608346 11 1 -0.004682165 0.060512898 0.046612173 12 1 0.000398346 0.008317971 0.004319852 13 1 0.005444228 -0.007091235 0.006729740 14 1 0.010196022 0.000402504 -0.001622791 15 1 0.011752270 0.000900057 0.000108824 16 1 0.009900374 -0.004507323 0.002565468 ------------------------------------------------------------------- Cartesian Forces: Max 0.123143447 RMS 0.037327161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067193962 RMS 0.015406502 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01510 0.01075 0.01430 0.01760 0.01854 Eigenvalues --- 0.02079 0.02408 0.02719 0.03357 0.04520 Eigenvalues --- 0.05027 0.05548 0.05721 0.06609 0.07926 Eigenvalues --- 0.08366 0.09080 0.09431 0.10242 0.11960 Eigenvalues --- 0.12839 0.14066 0.14689 0.15887 0.15994 Eigenvalues --- 0.17426 0.18782 0.20890 0.34456 0.36998 Eigenvalues --- 0.37000 0.37000 0.37001 0.37228 0.37229 Eigenvalues --- 0.37230 0.37231 0.41682 0.49404 0.52131 Eigenvalues --- 0.54351 0.566891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A37 D23 R13 D26 A39 1 0.29068 -0.21789 -0.21043 -0.20728 0.20468 D3 D52 D4 R16 D32 1 0.20441 -0.20060 0.20052 -0.19839 0.18328 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00084 -0.00084 -0.02603 -0.01510 2 R2 -0.09729 0.09729 0.00392 0.01075 3 R3 -0.02600 0.02600 -0.01503 0.01430 4 R4 -0.00008 0.00008 0.00264 0.01760 5 R5 -0.03986 0.03986 -0.01647 0.01854 6 R6 0.00015 -0.00015 0.01088 0.02079 7 R7 0.01426 -0.01426 0.00089 0.02408 8 R8 0.00020 -0.00020 -0.01660 0.02719 9 R9 -0.10991 0.10991 -0.01565 0.03357 10 R10 0.00681 -0.00681 0.00028 0.04520 11 R11 0.00034 -0.00034 0.00022 0.05027 12 R12 0.02922 -0.02922 -0.00103 0.05548 13 R13 0.21043 -0.21043 0.00270 0.05721 14 R14 -0.00058 0.00058 0.00640 0.06609 15 R15 -0.00057 0.00057 0.00074 0.07926 16 R16 0.19839 -0.19839 -0.00849 0.08366 17 R17 -0.00072 0.00072 0.03784 0.09080 18 R18 -0.00058 0.00058 0.02264 0.09431 19 A1 -0.01557 0.01557 0.01529 0.10242 20 A2 -0.00804 0.00804 0.00551 0.11960 21 A3 -0.00877 0.00877 0.00493 0.12839 22 A4 0.15947 -0.15947 -0.00104 0.14066 23 A5 -0.00969 0.00969 0.00275 0.14689 24 A6 -0.01210 0.01210 -0.00005 0.15887 25 A7 -0.00001 0.00001 0.00055 0.15994 26 A8 0.00065 -0.00065 0.00472 0.17426 27 A9 -0.00072 0.00072 -0.00793 0.18782 28 A10 0.01684 -0.01684 0.00075 0.20890 29 A11 -0.00883 0.00883 -0.01659 0.34456 30 A12 -0.00900 0.00900 -0.00044 0.36998 31 A13 -0.01932 0.01932 0.00028 0.37000 32 A14 0.03632 -0.03632 0.00004 0.37000 33 A15 -0.02605 0.02605 0.00008 0.37001 34 A16 0.17798 -0.17798 0.00046 0.37228 35 A17 -0.00408 0.00408 0.00087 0.37229 36 A18 -0.04970 0.04970 0.00000 0.37230 37 A19 0.00284 -0.00284 -0.00030 0.37231 38 A20 0.04155 -0.04155 -0.00613 0.41682 39 A21 0.06645 -0.06645 0.01774 0.49404 40 A22 0.06745 -0.06745 0.00046 0.52131 41 A23 0.00606 -0.00606 0.00757 0.54351 42 A24 -0.03950 0.03950 0.04542 0.56689 43 A25 0.03499 -0.03499 0.000001000.00000 44 A26 -0.02432 0.02432 0.000001000.00000 45 A27 -0.00817 0.00817 0.000001000.00000 46 A28 0.01292 -0.01292 0.000001000.00000 47 A29 0.02608 -0.02608 0.000001000.00000 48 A30 0.06528 -0.06528 0.000001000.00000 49 A31 0.05275 -0.05275 0.000001000.00000 50 A32 -0.00415 0.00415 0.000001000.00000 51 A33 -0.02653 0.02653 0.000001000.00000 52 A34 0.05891 -0.05891 0.000001000.00000 53 A35 -0.02906 0.02906 0.000001000.00000 54 A36 -0.00696 0.00696 0.000001000.00000 55 A37 -0.29068 0.29068 0.000001000.00000 56 A38 0.18215 -0.18215 0.000001000.00000 57 A39 -0.20468 0.20468 0.000001000.00000 58 D1 0.00197 -0.00197 0.000001000.00000 59 D2 0.00587 -0.00587 0.000001000.00000 60 D3 -0.20441 0.20441 0.000001000.00000 61 D4 -0.20052 0.20052 0.000001000.00000 62 D5 -0.10041 0.10041 0.000001000.00000 63 D6 -0.09652 0.09652 0.000001000.00000 64 D7 0.00245 -0.00245 0.000001000.00000 65 D8 0.01156 -0.01156 0.000001000.00000 66 D9 -0.00224 0.00224 0.000001000.00000 67 D10 0.17366 -0.17366 0.000001000.00000 68 D11 0.18277 -0.18277 0.000001000.00000 69 D12 0.16897 -0.16897 0.000001000.00000 70 D13 0.08835 -0.08835 0.000001000.00000 71 D14 0.09747 -0.09747 0.000001000.00000 72 D15 0.08367 -0.08367 0.000001000.00000 73 D16 -0.06326 0.06326 0.000001000.00000 74 D17 -0.16587 0.16587 0.000001000.00000 75 D18 0.00804 -0.00804 0.000001000.00000 76 D19 0.01868 -0.01868 0.000001000.00000 77 D20 0.00420 -0.00420 0.000001000.00000 78 D21 0.01484 -0.01484 0.000001000.00000 79 D22 -0.01848 0.01848 0.000001000.00000 80 D23 0.21789 -0.21789 0.000001000.00000 81 D24 0.09374 -0.09374 0.000001000.00000 82 D25 -0.02909 0.02909 0.000001000.00000 83 D26 0.20728 -0.20728 0.000001000.00000 84 D27 0.08313 -0.08313 0.000001000.00000 85 D28 0.02005 -0.02005 0.000001000.00000 86 D29 -0.00255 0.00255 0.000001000.00000 87 D30 0.01037 -0.01037 0.000001000.00000 88 D31 -0.16068 0.16068 0.000001000.00000 89 D32 -0.18328 0.18328 0.000001000.00000 90 D33 -0.17036 0.17036 0.000001000.00000 91 D34 -0.08785 0.08785 0.000001000.00000 92 D35 -0.11045 0.11045 0.000001000.00000 93 D36 -0.09753 0.09753 0.000001000.00000 94 D37 -0.00874 0.00874 0.000001000.00000 95 D38 -0.05033 0.05033 0.000001000.00000 96 D39 0.06780 -0.06780 0.000001000.00000 97 D40 0.00579 -0.00579 0.000001000.00000 98 D41 -0.11850 0.11850 0.000001000.00000 99 D42 -0.00038 0.00038 0.000001000.00000 100 D43 0.04854 -0.04854 0.000001000.00000 101 D44 0.13124 -0.13124 0.000001000.00000 102 D45 0.00695 -0.00695 0.000001000.00000 103 D46 0.12507 -0.12507 0.000001000.00000 104 D47 -0.07388 0.07388 0.000001000.00000 105 D48 0.00882 -0.00882 0.000001000.00000 106 D49 -0.11547 0.11547 0.000001000.00000 107 D50 0.00265 -0.00265 0.000001000.00000 108 D51 0.13765 -0.13765 0.000001000.00000 109 D52 0.20060 -0.20060 0.000001000.00000 110 D53 0.17666 -0.17666 0.000001000.00000 RFO step: Lambda0=1.954971310D-02 Lambda=-4.11951327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.03214447 RMS(Int)= 0.00126022 Iteration 2 RMS(Cart)= 0.00085009 RMS(Int)= 0.00053491 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00053490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59554 -0.00505 0.00000 -0.01239 -0.01259 2.58295 R2 3.81295 0.06719 0.00000 0.15972 0.15926 3.97221 R3 1.84949 0.05544 0.00000 0.03288 0.03344 1.88293 R4 2.02110 -0.00017 0.00000 0.00045 0.00045 2.02155 R5 2.72909 -0.02285 0.00000 0.01304 0.01273 2.74182 R6 2.02380 0.00145 0.00000 0.00132 0.00132 2.02512 R7 2.64437 -0.01914 0.00000 -0.02830 -0.02841 2.61596 R8 2.02435 0.00153 0.00000 0.00140 0.00140 2.02575 R9 3.83343 0.06575 0.00000 0.15567 0.15479 3.98823 R10 1.83022 0.06658 0.00000 0.02738 0.02854 1.85876 R11 2.02597 0.00093 0.00000 0.00053 0.00053 2.02649 R12 2.57592 0.01003 0.00000 -0.01833 -0.01795 2.55798 R13 2.85817 0.04877 0.00000 0.03271 0.03315 2.89132 R14 2.02760 -0.00077 0.00000 -0.00060 -0.00060 2.02700 R15 2.02777 0.00017 0.00000 0.00051 0.00051 2.02828 R16 2.74414 0.04813 0.00000 0.02911 0.02967 2.77381 R17 2.02604 -0.00093 0.00000 -0.00036 -0.00036 2.02568 R18 2.02766 -0.00011 0.00000 0.00020 0.00020 2.02786 A1 2.24513 -0.01110 0.00000 -0.01172 -0.01147 2.23367 A2 1.93546 -0.00197 0.00000 0.02577 0.02474 1.96019 A3 2.15870 0.00581 0.00000 0.00137 0.00094 2.15964 A4 0.73858 0.00453 0.00000 -0.05872 -0.05839 0.68018 A5 1.80045 0.00070 0.00000 0.00567 0.00577 1.80622 A6 2.14828 -0.00206 0.00000 -0.00801 -0.00884 2.13945 A7 2.06288 0.01134 0.00000 0.01317 0.01232 2.07520 A8 2.11790 -0.00361 0.00000 -0.00313 -0.00276 2.11514 A9 2.10214 -0.00780 0.00000 -0.01038 -0.01000 2.09214 A10 2.13719 0.01297 0.00000 0.00703 0.00626 2.14345 A11 2.07240 -0.00702 0.00000 -0.00629 -0.00590 2.06650 A12 2.06771 -0.00603 0.00000 -0.00155 -0.00118 2.06654 A13 2.19785 -0.00518 0.00000 -0.00452 -0.00436 2.19349 A14 2.07777 0.00022 0.00000 0.00603 0.00483 2.08260 A15 2.07713 0.00324 0.00000 0.00666 0.00635 2.08348 A16 0.79006 0.00598 0.00000 -0.05597 -0.05532 0.73474 A17 1.89336 -0.00194 0.00000 -0.00337 -0.00327 1.89010 A18 2.06464 -0.00246 0.00000 0.01115 0.01028 2.07492 A19 1.93300 -0.00648 0.00000 -0.00474 -0.00480 1.92819 A20 1.46203 0.00093 0.00000 -0.00948 -0.00918 1.45285 A21 1.64034 0.01158 0.00000 -0.01866 -0.01861 1.62172 A22 1.90919 -0.00700 0.00000 -0.02633 -0.02561 1.88358 A23 2.13765 0.00129 0.00000 0.00038 0.00023 2.13788 A24 2.09854 -0.00517 0.00000 0.00588 0.00551 2.10405 A25 1.84977 0.01079 0.00000 -0.01429 -0.01561 1.83416 A26 1.24316 -0.00027 0.00000 0.01740 0.01757 1.26072 A27 1.97833 0.00213 0.00000 0.00679 0.00663 1.98495 A28 1.95497 -0.00462 0.00000 -0.01231 -0.01273 1.94223 A29 1.48935 0.00079 0.00000 -0.00188 -0.00131 1.48804 A30 1.57059 0.00873 0.00000 -0.01769 -0.01754 1.55306 A31 1.71482 -0.00690 0.00000 -0.01231 -0.01138 1.70344 A32 2.15873 -0.00201 0.00000 -0.00367 -0.00416 2.15457 A33 2.07305 -0.00075 0.00000 0.01136 0.01125 2.08430 A34 1.95598 0.00936 0.00000 -0.02738 -0.02832 1.92766 A35 1.32914 0.00228 0.00000 0.01630 0.01588 1.34502 A36 1.99106 0.00133 0.00000 0.00419 0.00415 1.99521 A37 2.86661 -0.01119 0.00000 0.10022 0.09802 2.96462 A38 4.38207 0.01600 0.00000 -0.06608 -0.06832 4.31375 A39 1.93205 -0.01340 0.00000 0.08791 0.08825 2.02031 D1 0.16151 0.01172 0.00000 0.05082 0.05089 0.21239 D2 -2.95533 0.01533 0.00000 0.06677 0.06669 -2.88863 D3 -0.62246 0.00438 0.00000 0.10518 0.10577 -0.51669 D4 2.54389 0.00799 0.00000 0.12113 0.12157 2.66546 D5 2.81453 -0.00134 0.00000 0.03870 0.03882 2.85335 D6 -0.30230 0.00227 0.00000 0.05465 0.05462 -0.24768 D7 -0.26873 -0.00959 0.00000 -0.04590 -0.04568 -0.31440 D8 1.90522 -0.01228 0.00000 -0.05294 -0.05295 1.85228 D9 -2.38540 -0.01175 0.00000 -0.04709 -0.04706 -2.43246 D10 1.10095 0.00580 0.00000 -0.04519 -0.04520 1.05575 D11 -3.00829 0.00312 0.00000 -0.05223 -0.05247 -3.06076 D12 -1.01572 0.00364 0.00000 -0.04637 -0.04659 -1.06231 D13 -2.99762 -0.00046 0.00000 -0.03574 -0.03541 -3.03303 D14 -0.82367 -0.00314 0.00000 -0.04278 -0.04268 -0.86635 D15 1.16890 -0.00262 0.00000 -0.03692 -0.03680 1.13210 D16 2.18150 -0.01608 0.00000 -0.02764 -0.02789 2.15361 D17 -1.25341 -0.00884 0.00000 0.04019 0.04003 -1.21339 D18 0.08386 -0.00037 0.00000 -0.00451 -0.00445 0.07941 D19 -2.93951 0.00091 0.00000 0.00372 0.00357 -2.93594 D20 -3.08226 -0.00389 0.00000 -0.02021 -0.01994 -3.10220 D21 0.17756 -0.00261 0.00000 -0.01197 -0.01192 0.16564 D22 -0.22412 -0.01066 0.00000 -0.04231 -0.04273 -0.26685 D23 0.71344 -0.00392 0.00000 -0.10974 -0.10972 0.60372 D24 -2.80992 -0.00159 0.00000 -0.03883 -0.03916 -2.84908 D25 2.79955 -0.01200 0.00000 -0.05084 -0.05106 2.74849 D26 -2.54607 -0.00526 0.00000 -0.11826 -0.11805 -2.66412 D27 0.21375 -0.00293 0.00000 -0.04736 -0.04749 0.16626 D28 0.08788 0.00766 0.00000 0.03677 0.03671 0.12459 D29 -2.04893 0.00663 0.00000 0.04049 0.04038 -2.00855 D30 2.26059 0.00549 0.00000 0.03227 0.03204 2.29263 D31 -1.60942 -0.00098 0.00000 0.05726 0.05836 -1.55106 D32 2.53696 -0.00201 0.00000 0.06098 0.06203 2.59899 D33 0.56329 -0.00315 0.00000 0.05277 0.05369 0.61698 D34 2.72138 0.00089 0.00000 0.03633 0.03610 2.75749 D35 0.58458 -0.00013 0.00000 0.04005 0.03977 0.62435 D36 -1.38909 -0.00127 0.00000 0.03183 0.03143 -1.35766 D37 0.11066 -0.00012 0.00000 0.00053 0.00062 0.11128 D38 -1.62489 0.00332 0.00000 0.01406 0.01380 -1.61109 D39 1.90509 0.00746 0.00000 -0.02372 -0.02389 1.88120 D40 0.02899 -0.00396 0.00000 -0.00379 -0.00347 0.02552 D41 -2.12770 -0.00918 0.00000 0.04650 0.04663 -2.08107 D42 1.40228 -0.00505 0.00000 0.00872 0.00894 1.41122 D43 1.78523 -0.00278 0.00000 -0.01453 -0.01413 1.77110 D44 2.20638 0.00590 0.00000 -0.05129 -0.05105 2.15532 D45 0.04968 0.00067 0.00000 -0.00101 -0.00095 0.04873 D46 -2.70352 0.00481 0.00000 -0.03879 -0.03864 -2.74216 D47 -1.77205 -0.00736 0.00000 0.02477 0.02505 -1.74700 D48 -1.35090 0.00131 0.00000 -0.01199 -0.01188 -1.36277 D49 2.77559 -0.00391 0.00000 0.03830 0.03823 2.81382 D50 0.02239 0.00023 0.00000 0.00052 0.00054 0.02292 D51 -2.15292 0.00579 0.00000 -0.03001 -0.03056 -2.18348 D52 0.14344 0.00391 0.00000 -0.05788 -0.05745 0.08598 D53 2.07555 0.00510 0.00000 -0.04477 -0.04483 2.03072 Item Value Threshold Converged? Maximum Force 0.067194 0.000450 NO RMS Force 0.015407 0.000300 NO Maximum Displacement 0.133886 0.001800 NO RMS Displacement 0.032124 0.001200 NO Predicted change in Energy=-3.293962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459600 0.726424 -0.684753 2 6 0 -1.779646 0.373917 -0.722973 3 6 0 -2.299616 -0.509178 0.304115 4 6 0 -1.539497 -0.940626 1.377605 5 6 0 0.562142 -0.817538 1.526212 6 6 0 1.069752 -0.112150 0.488399 7 1 0 -0.869628 -0.335222 1.767807 8 1 0 -1.868389 -1.786499 1.948847 9 1 0 -3.274127 -0.933872 0.165893 10 1 0 -2.420514 0.707761 -1.514343 11 1 0 -0.098895 0.741697 0.243946 12 1 0 0.066283 1.150813 -1.514044 13 1 0 1.402231 -0.562559 -0.425741 14 1 0 0.498620 -1.888271 1.518912 15 1 0 0.522390 -0.389192 2.509552 16 1 0 1.453583 0.875205 0.659685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366836 0.000000 3 C 2.426980 1.450909 0.000000 4 C 2.863312 2.489603 1.384308 0.000000 5 C 2.883773 3.458666 3.127022 2.110479 0.000000 6 C 2.102002 3.134127 3.397680 2.878410 1.353623 7 H 2.703751 2.744995 2.053659 0.983614 1.530021 8 H 3.903245 3.437135 2.126652 1.072375 2.650469 9 H 3.376647 2.175746 1.071981 2.115947 4.071973 10 H 2.129261 1.071649 2.191426 3.443361 4.524130 11 H 0.996405 1.973605 2.532090 2.488118 2.124239 12 H 1.069758 2.153326 3.414491 3.913346 3.655603 13 H 2.279250 3.330116 3.773487 3.471131 2.140299 14 H 3.551191 3.915870 3.347798 2.252092 1.072641 15 H 3.523137 4.041154 3.583583 2.415939 1.073322 16 H 2.343058 3.552014 4.016149 3.573679 2.100218 6 7 8 9 10 6 C 0.000000 7 H 2.334061 0.000000 8 H 3.683616 1.771017 0.000000 9 H 4.432665 2.950614 2.425283 0.000000 10 H 4.106726 3.776979 4.303471 2.499361 0.000000 11 H 1.467838 2.018895 3.525560 3.591061 2.912499 12 H 2.571343 3.722200 4.935825 4.280939 2.525957 13 H 1.071943 3.166177 4.222990 4.728237 4.172787 14 H 2.131374 2.084710 2.407889 4.120091 4.945843 15 H 2.112207 1.578231 2.825364 4.494770 5.104481 16 H 1.073096 2.844360 4.447708 5.086043 4.445568 11 12 13 14 15 11 H 0.000000 12 H 1.812508 0.000000 13 H 2.098319 2.429980 0.000000 14 H 2.983169 4.315294 2.521051 0.000000 15 H 2.607274 4.332317 3.069221 1.796990 0.000000 16 H 1.612716 2.593388 1.802207 3.047463 2.426485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380214 -1.413228 0.104544 2 6 0 1.539532 -0.697723 -0.006253 3 6 0 1.467575 0.750511 -0.057042 4 6 0 0.281575 1.448364 0.093665 5 6 0 -1.656774 0.623350 -0.033918 6 6 0 -1.591991 -0.725231 -0.131000 7 1 0 -0.406271 1.102724 0.705952 8 1 0 0.231865 2.474060 -0.215310 9 1 0 2.348104 1.295358 -0.334447 10 1 0 2.488361 -1.188323 -0.092657 11 1 0 -0.328736 -0.911511 0.592903 12 1 0 0.305856 -2.459942 -0.103404 13 1 0 -1.568974 -1.249894 -1.065484 14 1 0 -1.733684 1.259908 -0.893824 15 1 0 -1.974961 1.090013 0.878772 16 1 0 -1.882348 -1.328649 0.707520 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0008538 3.3636980 2.0900098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4726839437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000677 -0.000442 0.005902 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.436970902 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.099974392 0.036097105 -0.062002266 2 6 0.016466653 -0.006822027 0.010111990 3 6 0.023385188 -0.003915855 0.012918348 4 6 -0.128986464 -0.011166464 -0.045260583 5 6 0.097740001 -0.030543860 -0.011858778 6 6 0.076631146 -0.058126141 0.039444103 7 1 -0.002600453 0.052265017 0.038079859 8 1 0.001069336 0.001299994 0.004014438 9 1 0.002850377 -0.008003637 -0.007928453 10 1 0.001319999 -0.014520090 -0.009181995 11 1 -0.007855304 0.042489953 0.025317291 12 1 0.000510364 0.006688057 0.003324086 13 1 0.000273177 -0.004574568 0.003513388 14 1 0.003459006 0.000876084 -0.002637133 15 1 0.008923769 0.000997449 0.000175638 16 1 0.006787597 -0.003041018 0.001970066 ------------------------------------------------------------------- Cartesian Forces: Max 0.128986464 RMS 0.036495358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068989515 RMS 0.014054866 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04383 0.01022 0.01597 0.01743 0.02024 Eigenvalues --- 0.02200 0.02363 0.02637 0.03370 0.04604 Eigenvalues --- 0.05058 0.05599 0.05748 0.06806 0.07838 Eigenvalues --- 0.08269 0.09366 0.10008 0.11630 0.12221 Eigenvalues --- 0.13010 0.14296 0.14706 0.15882 0.15993 Eigenvalues --- 0.17635 0.18905 0.20840 0.34655 0.37000 Eigenvalues --- 0.37000 0.37001 0.37003 0.37229 0.37230 Eigenvalues --- 0.37231 0.37233 0.41771 0.49821 0.52326 Eigenvalues --- 0.54802 0.566211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A38 A39 D26 1 0.33077 0.31235 -0.24877 0.24473 -0.23315 A37 D23 D4 A16 D3 1 0.22986 -0.22686 0.19765 -0.18286 0.18018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00062 -0.06759 0.04066 -0.04383 2 R2 -0.07410 0.31235 0.00655 0.01022 3 R3 -0.02577 0.01841 0.00168 0.01597 4 R4 -0.00005 0.00235 0.00237 0.01743 5 R5 -0.04093 0.08918 0.00132 0.02024 6 R6 0.00035 0.00262 0.02025 0.02200 7 R7 0.01317 -0.08174 0.00244 0.02363 8 R8 0.00042 0.00280 -0.02792 0.02637 9 R9 -0.08469 0.33077 -0.03581 0.03370 10 R10 0.00441 0.01062 0.00264 0.04604 11 R11 0.00050 -0.00037 -0.00149 0.05058 12 R12 0.02777 -0.08086 -0.00575 0.05599 13 R13 0.22680 -0.01987 0.00228 0.05748 14 R14 -0.00063 -0.00297 0.02172 0.06806 15 R15 -0.00049 0.00076 -0.00071 0.07838 16 R16 0.20750 0.00908 -0.01052 0.08269 17 R17 -0.00078 -0.00152 0.01233 0.09366 18 R18 -0.00054 0.00013 -0.00778 0.10008 19 A1 -0.01927 0.02439 0.06951 0.11630 20 A2 -0.00414 0.02756 0.05855 0.12221 21 A3 -0.00545 -0.00499 0.03898 0.13010 22 A4 0.15527 -0.15648 -0.00302 0.14296 23 A5 -0.01221 0.00962 0.00806 0.14706 24 A6 -0.01043 -0.00033 -0.00178 0.15882 25 A7 0.00190 0.00042 -0.00231 0.15993 26 A8 0.00024 0.00852 0.00663 0.17635 27 A9 -0.00235 -0.00955 -0.00786 0.18905 28 A10 0.02083 -0.00460 0.00365 0.20840 29 A11 -0.01122 -0.01012 -0.01938 0.34655 30 A12 -0.01101 0.01412 -0.00101 0.37000 31 A13 -0.02332 0.02003 0.00040 0.37000 32 A14 0.04425 0.00803 -0.00070 0.37001 33 A15 -0.02499 0.01334 -0.00095 0.37003 34 A16 0.17739 -0.18286 0.00187 0.37229 35 A17 -0.00435 -0.00273 0.00006 0.37230 36 A18 -0.04981 0.02020 -0.00060 0.37231 37 A19 -0.00029 -0.01778 -0.00079 0.37233 38 A20 0.03912 -0.03022 -0.01775 0.41771 39 A21 0.06883 -0.06412 0.04257 0.49821 40 A22 0.06425 -0.04883 0.00141 0.52326 41 A23 0.00869 0.00630 -0.00969 0.54802 42 A24 -0.03745 0.02320 0.06415 0.56621 43 A25 0.04107 -0.07844 0.000001000.00000 44 A26 -0.02739 0.03747 0.000001000.00000 45 A27 -0.00806 0.01017 0.000001000.00000 46 A28 0.01338 -0.02174 0.000001000.00000 47 A29 0.02190 -0.02261 0.000001000.00000 48 A30 0.06514 -0.05875 0.000001000.00000 49 A31 0.04545 -0.01977 0.000001000.00000 50 A32 -0.00128 0.01381 0.000001000.00000 51 A33 -0.02468 0.01171 0.000001000.00000 52 A34 0.06376 -0.10531 0.000001000.00000 53 A35 -0.02659 0.03315 0.000001000.00000 54 A36 -0.00702 0.00883 0.000001000.00000 55 A37 -0.28721 0.22986 0.000001000.00000 56 A38 0.19944 -0.24877 0.000001000.00000 57 A39 -0.20411 0.24473 0.000001000.00000 58 D1 0.01059 -0.00906 0.000001000.00000 59 D2 0.01677 0.00841 0.000001000.00000 60 D3 -0.19245 0.18018 0.000001000.00000 61 D4 -0.18627 0.19765 0.000001000.00000 62 D5 -0.09696 0.07522 0.000001000.00000 63 D6 -0.09078 0.09269 0.000001000.00000 64 D7 -0.00719 0.00196 0.000001000.00000 65 D8 0.00269 0.00402 0.000001000.00000 66 D9 -0.01208 0.02001 0.000001000.00000 67 D10 0.17502 -0.14420 0.000001000.00000 68 D11 0.18491 -0.14214 0.000001000.00000 69 D12 0.17013 -0.12614 0.000001000.00000 70 D13 0.08161 -0.06484 0.000001000.00000 71 D14 0.09150 -0.06278 0.000001000.00000 72 D15 0.07673 -0.04678 0.000001000.00000 73 D16 -0.07646 0.05683 0.000001000.00000 74 D17 -0.16994 0.15962 0.000001000.00000 75 D18 0.01021 0.01025 0.000001000.00000 76 D19 0.02422 0.01487 0.000001000.00000 77 D20 0.00417 -0.00656 0.000001000.00000 78 D21 0.01818 -0.00193 0.000001000.00000 79 D22 -0.02936 -0.00684 0.000001000.00000 80 D23 0.20780 -0.22686 0.000001000.00000 81 D24 0.08939 -0.07422 0.000001000.00000 82 D25 -0.04340 -0.01313 0.000001000.00000 83 D26 0.19376 -0.23315 0.000001000.00000 84 D27 0.07536 -0.08050 0.000001000.00000 85 D28 0.02695 -0.00324 0.000001000.00000 86 D29 0.00332 0.00279 0.000001000.00000 87 D30 0.01865 -0.01420 0.000001000.00000 88 D31 -0.17588 0.11532 0.000001000.00000 89 D32 -0.19952 0.12135 0.000001000.00000 90 D33 -0.18419 0.10436 0.000001000.00000 91 D34 -0.08586 0.06146 0.000001000.00000 92 D35 -0.10950 0.06749 0.000001000.00000 93 D36 -0.09417 0.05050 0.000001000.00000 94 D37 -0.00739 -0.00172 0.000001000.00000 95 D38 -0.04489 0.03659 0.000001000.00000 96 D39 0.07061 -0.08378 0.000001000.00000 97 D40 0.00354 -0.00577 0.000001000.00000 98 D41 -0.11829 0.14218 0.000001000.00000 99 D42 -0.00280 0.02180 0.000001000.00000 100 D43 0.04553 -0.04909 0.000001000.00000 101 D44 0.12986 -0.15874 0.000001000.00000 102 D45 0.00803 -0.01078 0.000001000.00000 103 D46 0.12353 -0.13116 0.000001000.00000 104 D47 -0.07492 0.08088 0.000001000.00000 105 D48 0.00941 -0.02876 0.000001000.00000 106 D49 -0.11242 0.11919 0.000001000.00000 107 D50 0.00308 -0.00119 0.000001000.00000 108 D51 0.14215 -0.10781 0.000001000.00000 109 D52 0.19895 -0.15479 0.000001000.00000 110 D53 0.17678 -0.12446 0.000001000.00000 RFO step: Lambda0=2.427517910D-02 Lambda=-8.63506752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.03224858 RMS(Int)= 0.00244560 Iteration 2 RMS(Cart)= 0.00152169 RMS(Int)= 0.00119116 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00119115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58295 -0.01705 0.00000 0.00672 0.00689 2.58984 R2 3.97221 0.06899 0.00000 0.03506 0.03333 4.00554 R3 1.88293 0.04072 0.00000 0.02598 0.02743 1.91036 R4 2.02155 0.00033 0.00000 0.00014 0.00014 2.02169 R5 2.74182 -0.00930 0.00000 -0.03626 -0.03654 2.70528 R6 2.02512 0.00147 0.00000 0.00076 0.00076 2.02588 R7 2.61596 -0.02634 0.00000 -0.00122 -0.00167 2.61429 R8 2.02575 0.00160 0.00000 0.00099 0.00099 2.02674 R9 3.98823 0.06853 0.00000 0.01788 0.01379 4.00202 R10 1.85876 0.05391 0.00000 0.04136 0.04447 1.90323 R11 2.02649 0.00079 0.00000 0.00137 0.00137 2.02787 R12 2.55798 -0.00317 0.00000 0.02196 0.02235 2.58033 R13 2.89132 0.04591 0.00000 0.14365 0.14640 3.03772 R14 2.02700 -0.00106 0.00000 0.00005 0.00005 2.02705 R15 2.02828 0.00023 0.00000 0.00034 0.00034 2.02862 R16 2.77381 0.04784 0.00000 0.12512 0.12744 2.90125 R17 2.02568 -0.00099 0.00000 -0.00027 -0.00027 2.02541 R18 2.02786 -0.00006 0.00000 0.00024 0.00024 2.02810 A1 2.23367 -0.00734 0.00000 -0.02783 -0.03015 2.20351 A2 1.96019 -0.00024 0.00000 0.00737 0.01132 1.97151 A3 2.15964 0.00341 0.00000 0.00182 0.00041 2.16005 A4 0.68018 0.00186 0.00000 0.06174 0.06224 0.74242 A5 1.80622 0.00031 0.00000 -0.00091 0.00041 1.80663 A6 2.13945 -0.00185 0.00000 -0.01232 -0.01489 2.12456 A7 2.07520 0.00832 0.00000 0.01469 0.01552 2.09072 A8 2.11514 -0.00176 0.00000 -0.00502 -0.00543 2.10971 A9 2.09214 -0.00667 0.00000 -0.00984 -0.01025 2.08188 A10 2.14345 0.00970 0.00000 0.01733 0.01746 2.16091 A11 2.06650 -0.00635 0.00000 -0.00841 -0.00843 2.05807 A12 2.06654 -0.00341 0.00000 -0.00923 -0.00932 2.05721 A13 2.19349 -0.00368 0.00000 -0.01927 -0.02051 2.17298 A14 2.08260 0.00122 0.00000 0.01134 0.01324 2.09584 A15 2.08348 0.00263 0.00000 -0.00562 -0.00638 2.07710 A16 0.73474 0.00267 0.00000 0.08335 0.08364 0.81838 A17 1.89010 -0.00207 0.00000 -0.00283 -0.00277 1.88733 A18 2.07492 -0.00258 0.00000 -0.01703 -0.01873 2.05618 A19 1.92819 -0.00613 0.00000 0.00056 0.00133 1.92953 A20 1.45285 0.00078 0.00000 0.01772 0.01803 1.47088 A21 1.62172 0.00829 0.00000 0.03476 0.03432 1.65604 A22 1.88358 -0.00633 0.00000 0.01617 0.01723 1.90082 A23 2.13788 0.00113 0.00000 -0.00092 -0.00116 2.13672 A24 2.10405 -0.00362 0.00000 -0.01756 -0.01833 2.08572 A25 1.83416 0.00680 0.00000 0.03081 0.02880 1.86296 A26 1.26072 0.00110 0.00000 -0.00472 -0.00386 1.25686 A27 1.98495 0.00189 0.00000 0.00054 -0.00008 1.98487 A28 1.94223 -0.00408 0.00000 -0.00145 -0.00139 1.94084 A29 1.48804 0.00048 0.00000 0.01760 0.01863 1.50667 A30 1.55306 0.00601 0.00000 0.03136 0.03079 1.58385 A31 1.70344 -0.00416 0.00000 0.01348 0.01561 1.71905 A32 2.15457 -0.00129 0.00000 -0.01294 -0.01359 2.14099 A33 2.08430 -0.00045 0.00000 -0.00094 -0.00118 2.08312 A34 1.92766 0.00353 0.00000 0.03618 0.03494 1.96260 A35 1.34502 0.00307 0.00000 -0.00526 -0.00588 1.33914 A36 1.99521 0.00120 0.00000 -0.00149 -0.00201 1.99320 A37 2.96462 -0.00672 0.00000 -0.10083 -0.10330 2.86132 A38 4.31375 0.00853 0.00000 0.10213 0.09826 4.41201 A39 2.02031 -0.00501 0.00000 -0.08299 -0.08250 1.93781 D1 0.21239 0.00949 0.00000 0.05122 0.05106 0.26346 D2 -2.88863 0.01276 0.00000 0.05620 0.05570 -2.83294 D3 -0.51669 0.00536 0.00000 -0.04114 -0.04061 -0.55730 D4 2.66546 0.00863 0.00000 -0.03616 -0.03598 2.62949 D5 2.85335 -0.00054 0.00000 -0.02485 -0.02423 2.82912 D6 -0.24768 0.00273 0.00000 -0.01986 -0.01960 -0.26727 D7 -0.31440 -0.00780 0.00000 -0.04084 -0.04007 -0.35447 D8 1.85228 -0.00968 0.00000 -0.04783 -0.04727 1.80501 D9 -2.43246 -0.00910 0.00000 -0.05345 -0.05247 -2.48493 D10 1.05575 0.00413 0.00000 0.07744 0.07677 1.13252 D11 -3.06076 0.00225 0.00000 0.07045 0.06957 -2.99119 D12 -1.06231 0.00283 0.00000 0.06483 0.06437 -0.99794 D13 -3.03303 -0.00054 0.00000 0.02110 0.02134 -3.01169 D14 -0.86635 -0.00241 0.00000 0.01410 0.01414 -0.85221 D15 1.13210 -0.00183 0.00000 0.00848 0.00894 1.14104 D16 2.15361 -0.01223 0.00000 -0.07405 -0.07278 2.08083 D17 -1.21339 -0.00562 0.00000 -0.08804 -0.08657 -1.29996 D18 0.07941 0.00007 0.00000 -0.00695 -0.00724 0.07217 D19 -2.93594 0.00095 0.00000 -0.00334 -0.00379 -2.93973 D20 -3.10220 -0.00304 0.00000 -0.01176 -0.01170 -3.11390 D21 0.16564 -0.00216 0.00000 -0.00815 -0.00825 0.15739 D22 -0.26685 -0.00949 0.00000 -0.04092 -0.04107 -0.30792 D23 0.60372 -0.00610 0.00000 0.06503 0.06453 0.66825 D24 -2.84908 -0.00204 0.00000 0.02142 0.02102 -2.82807 D25 2.74849 -0.01057 0.00000 -0.04448 -0.04445 2.70404 D26 -2.66412 -0.00718 0.00000 0.06148 0.06114 -2.60298 D27 0.16626 -0.00312 0.00000 0.01787 0.01763 0.18389 D28 0.12459 0.00626 0.00000 0.03894 0.03861 0.16320 D29 -2.00855 0.00535 0.00000 0.03337 0.03297 -1.97558 D30 2.29263 0.00434 0.00000 0.03648 0.03564 2.32827 D31 -1.55106 -0.00113 0.00000 -0.04976 -0.04742 -1.59847 D32 2.59899 -0.00204 0.00000 -0.05533 -0.05305 2.54593 D33 0.61698 -0.00306 0.00000 -0.05222 -0.05038 0.56660 D34 2.75749 0.00083 0.00000 -0.01783 -0.01814 2.73935 D35 0.62435 -0.00008 0.00000 -0.02340 -0.02377 0.60058 D36 -1.35766 -0.00110 0.00000 -0.02030 -0.02110 -1.37876 D37 0.11128 -0.00023 0.00000 -0.00154 -0.00136 0.10992 D38 -1.61109 0.00276 0.00000 -0.01690 -0.01767 -1.62876 D39 1.88120 0.00442 0.00000 0.03643 0.03594 1.91714 D40 0.02552 -0.00395 0.00000 -0.00097 -0.00024 0.02528 D41 -2.08107 -0.00438 0.00000 -0.05298 -0.05211 -2.13318 D42 1.41122 -0.00272 0.00000 0.00035 0.00150 1.41272 D43 1.77110 -0.00288 0.00000 0.02081 0.02183 1.79293 D44 2.15532 0.00054 0.00000 0.05745 0.05739 2.21271 D45 0.04873 0.00012 0.00000 0.00545 0.00551 0.05425 D46 -2.74216 0.00177 0.00000 0.05878 0.05912 -2.68304 D47 -1.74700 -0.00445 0.00000 -0.03692 -0.03607 -1.78307 D48 -1.36277 -0.00103 0.00000 -0.00027 -0.00051 -1.36328 D49 2.81382 -0.00145 0.00000 -0.05228 -0.05238 2.76144 D50 0.02292 0.00020 0.00000 0.00105 0.00123 0.02415 D51 -2.18348 0.00480 0.00000 0.06572 0.06466 -2.11882 D52 0.08598 0.00251 0.00000 0.07625 0.07652 0.16250 D53 2.03072 0.00439 0.00000 0.06938 0.06901 2.09972 Item Value Threshold Converged? Maximum Force 0.068990 0.000450 NO RMS Force 0.014055 0.000300 NO Maximum Displacement 0.181313 0.001800 NO RMS Displacement 0.032653 0.001200 NO Predicted change in Energy=-2.614020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469414 0.755707 -0.685564 2 6 0 -1.781063 0.360133 -0.721951 3 6 0 -2.289969 -0.510004 0.294551 4 6 0 -1.553738 -0.929724 1.388014 5 6 0 0.557730 -0.834373 1.520656 6 6 0 1.071794 -0.119073 0.477324 7 1 0 -0.920832 -0.293284 1.844872 8 1 0 -1.884606 -1.788797 1.939437 9 1 0 -3.255016 -0.951815 0.140428 10 1 0 -2.424127 0.660200 -1.525519 11 1 0 -0.108192 0.837644 0.255057 12 1 0 0.052238 1.163152 -1.526047 13 1 0 1.402540 -0.579271 -0.432390 14 1 0 0.499424 -1.905404 1.510373 15 1 0 0.568332 -0.411846 2.507450 16 1 0 1.499991 0.847466 0.662428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370484 0.000000 3 C 2.424267 1.431573 0.000000 4 C 2.883776 2.483417 1.383424 0.000000 5 C 2.907024 3.453416 3.117361 2.117778 0.000000 6 C 2.119639 3.131564 3.389349 2.894811 1.365452 7 H 2.776197 2.784876 2.079663 1.007148 1.607495 8 H 3.920192 3.422223 2.122565 1.073102 2.655430 9 H 3.370085 2.153472 1.072505 2.109812 4.056581 10 H 2.129683 1.072050 2.167955 3.431342 4.517123 11 H 1.010922 1.995259 2.564735 2.548879 2.200189 12 H 1.069832 2.156942 3.405871 3.930780 3.678046 13 H 2.313109 3.331915 3.764023 3.489451 2.143168 14 H 3.583616 3.913637 3.347548 2.276488 1.072667 15 H 3.554636 4.067511 3.616137 2.454489 1.073501 16 H 2.388317 3.594345 4.042506 3.606958 2.110212 6 7 8 9 10 6 C 0.000000 7 H 2.423035 0.000000 8 H 3.696763 1.781674 0.000000 9 H 4.419077 2.964323 2.411430 0.000000 10 H 4.103670 3.811635 4.277217 2.462590 0.000000 11 H 1.535277 2.113503 3.590400 3.621851 2.926686 12 H 2.587873 3.798837 4.947215 4.264757 2.526923 13 H 1.071800 3.265849 4.230112 4.707413 4.168285 14 H 2.141443 2.174385 2.425138 4.108759 4.934178 15 H 2.112014 1.634220 2.869763 4.529056 5.135069 16 H 1.073225 2.925726 4.476174 5.110772 4.496763 11 12 13 14 15 11 H 0.000000 12 H 1.817697 0.000000 13 H 2.182325 2.460779 0.000000 14 H 3.077228 4.340030 2.519639 0.000000 15 H 2.663116 4.360742 3.060490 1.797116 0.000000 16 H 1.659006 2.642928 1.801027 3.049334 2.420323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394894 -1.425109 0.127939 2 6 0 1.538075 -0.683519 -0.018377 3 6 0 1.458030 0.745055 -0.064934 4 6 0 0.284858 1.456523 0.112109 5 6 0 -1.657031 0.626653 -0.047157 6 6 0 -1.590654 -0.733903 -0.141694 7 1 0 -0.391843 1.152773 0.793400 8 1 0 0.240170 2.476764 -0.217524 9 1 0 2.332567 1.287431 -0.367061 10 1 0 2.490879 -1.159568 -0.140171 11 1 0 -0.311714 -0.956060 0.678084 12 1 0 0.329607 -2.468255 -0.100373 13 1 0 -1.568684 -1.248137 -1.081820 14 1 0 -1.740189 1.259717 -0.909090 15 1 0 -2.023080 1.076600 0.856148 16 1 0 -1.926752 -1.335462 0.681093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9451722 3.3528889 2.0834918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5565407217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000080 0.000329 -0.001392 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723943. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.464854491 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.077423883 0.028741059 -0.040080444 2 6 0.015468121 -0.004930464 0.007796499 3 6 0.017803176 -0.003754029 0.010404053 4 6 -0.090173238 -0.000185721 -0.028739033 5 6 0.079255470 -0.025527716 -0.018660173 6 6 0.058430932 -0.057373095 0.030831381 7 1 -0.014567210 0.038615043 0.030052516 8 1 0.000923410 0.001435955 0.003852796 9 1 0.003161986 -0.007991901 -0.007001683 10 1 0.002875107 -0.014032546 -0.009172535 11 1 -0.008103786 0.043118754 0.017303254 12 1 -0.000354674 0.006992694 0.002675374 13 1 0.000146865 -0.004202388 0.002703081 14 1 0.003485948 0.000793750 -0.003131841 15 1 0.005220903 0.000471829 0.000035664 16 1 0.003850872 -0.002171224 0.001131092 ------------------------------------------------------------------- Cartesian Forces: Max 0.090173238 RMS 0.028320450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051082862 RMS 0.010943555 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04133 0.01102 0.01590 0.01786 0.02016 Eigenvalues --- 0.02242 0.02463 0.02670 0.03445 0.04569 Eigenvalues --- 0.05075 0.05667 0.05876 0.06338 0.07923 Eigenvalues --- 0.08367 0.09289 0.10126 0.10659 0.11656 Eigenvalues --- 0.12838 0.13829 0.14357 0.15876 0.15997 Eigenvalues --- 0.17279 0.18635 0.20789 0.34564 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37233 0.41763 0.50151 0.52408 Eigenvalues --- 0.54843 0.570131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A37 A38 1 0.33842 0.31289 0.25038 0.23967 -0.23801 D26 D23 D4 A16 D3 1 -0.22955 -0.22584 0.19549 -0.19139 0.18105 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00162 -0.06403 0.02466 -0.04133 2 R2 -0.08436 0.31289 0.00975 0.01102 3 R3 -0.01886 0.01152 0.00943 0.01590 4 R4 -0.00003 0.00208 0.00501 0.01786 5 R5 -0.04152 0.09039 0.02022 0.02016 6 R6 0.00032 0.00227 0.04221 0.02242 7 R7 0.01045 -0.07689 0.00254 0.02463 8 R8 0.00039 0.00226 -0.03645 0.02670 9 R9 -0.10385 0.33842 -0.02785 0.03445 10 R10 0.01602 0.00443 0.00130 0.04569 11 R11 0.00049 -0.00052 -0.00043 0.05075 12 R12 0.02949 -0.07714 -0.00281 0.05667 13 R13 0.23061 -0.05061 0.00903 0.05876 14 R14 -0.00063 -0.00269 0.02289 0.06338 15 R15 -0.00050 0.00057 -0.00249 0.07923 16 R16 0.21599 -0.02120 -0.01106 0.08367 17 R17 -0.00077 -0.00175 0.02221 0.09289 18 R18 -0.00054 0.00029 0.01173 0.10126 19 A1 -0.02655 0.03563 0.06106 0.10659 20 A2 0.00891 0.01925 -0.01281 0.11656 21 A3 -0.01211 -0.00226 0.01472 0.12838 22 A4 0.15969 -0.16669 0.00027 0.13829 23 A5 -0.00588 0.00510 -0.00020 0.14357 24 A6 -0.01876 0.00688 -0.00089 0.15876 25 A7 0.00679 -0.00568 -0.00303 0.15997 26 A8 -0.00230 0.01266 -0.00146 0.17279 27 A9 -0.00467 -0.00753 0.00137 0.18635 28 A10 0.02035 -0.00763 0.00226 0.20789 29 A11 -0.01071 -0.00903 -0.01262 0.34564 30 A12 -0.01072 0.01632 -0.00080 0.37000 31 A13 -0.02506 0.02821 -0.00023 0.37000 32 A14 0.04603 0.00759 -0.00021 0.37001 33 A15 -0.02782 0.01345 -0.00056 0.37002 34 A16 0.17883 -0.19139 0.00135 0.37228 35 A17 -0.00599 -0.00189 0.00003 0.37230 36 A18 -0.05256 0.02499 -0.00029 0.37231 37 A19 0.00398 -0.02287 -0.00035 0.37233 38 A20 0.04235 -0.03505 -0.01173 0.41763 39 A21 0.06689 -0.05903 0.02567 0.50151 40 A22 0.06682 -0.05347 0.00340 0.52408 41 A23 0.00533 0.00883 -0.01414 0.54843 42 A24 -0.04109 0.02799 0.03718 0.57013 43 A25 0.03488 -0.07217 0.000001000.00000 44 A26 -0.02086 0.03518 0.000001000.00000 45 A27 -0.00885 0.01078 0.000001000.00000 46 A28 0.01363 -0.02259 0.000001000.00000 47 A29 0.02858 -0.02884 0.000001000.00000 48 A30 0.06418 -0.05590 0.000001000.00000 49 A31 0.05572 -0.02925 0.000001000.00000 50 A32 -0.00633 0.01509 0.000001000.00000 51 A33 -0.02592 0.01662 0.000001000.00000 52 A34 0.05936 -0.10146 0.000001000.00000 53 A35 -0.02868 0.03825 0.000001000.00000 54 A36 -0.00795 0.00940 0.000001000.00000 55 A37 -0.29007 0.23967 0.000001000.00000 56 A38 0.18077 -0.23801 0.000001000.00000 57 A39 -0.20430 0.25038 0.000001000.00000 58 D1 0.00944 -0.01840 0.000001000.00000 59 D2 0.01415 -0.00396 0.000001000.00000 60 D3 -0.19747 0.18105 0.000001000.00000 61 D4 -0.19276 0.19549 0.000001000.00000 62 D5 -0.09757 0.07377 0.000001000.00000 63 D6 -0.09286 0.08821 0.000001000.00000 64 D7 -0.00286 0.00900 0.000001000.00000 65 D8 0.00484 0.00910 0.000001000.00000 66 D9 -0.00769 0.02254 0.000001000.00000 67 D10 0.17506 -0.13746 0.000001000.00000 68 D11 0.18275 -0.13736 0.000001000.00000 69 D12 0.17022 -0.12391 0.000001000.00000 70 D13 0.08737 -0.06425 0.000001000.00000 71 D14 0.09506 -0.06415 0.000001000.00000 72 D15 0.08253 -0.05070 0.000001000.00000 73 D16 -0.06827 0.05412 0.000001000.00000 74 D17 -0.16493 0.15742 0.000001000.00000 75 D18 0.00633 0.01222 0.000001000.00000 76 D19 0.01728 0.01418 0.000001000.00000 77 D20 0.00176 -0.00146 0.000001000.00000 78 D21 0.01271 0.00050 0.000001000.00000 79 D22 -0.02420 0.00075 0.000001000.00000 80 D23 0.21110 -0.22584 0.000001000.00000 81 D24 0.09167 -0.07519 0.000001000.00000 82 D25 -0.03515 -0.00296 0.000001000.00000 83 D26 0.20015 -0.22955 0.000001000.00000 84 D27 0.08072 -0.07890 0.000001000.00000 85 D28 0.02437 -0.01100 0.000001000.00000 86 D29 0.00203 -0.00439 0.000001000.00000 87 D30 0.01366 -0.01776 0.000001000.00000 88 D31 -0.15646 0.10039 0.000001000.00000 89 D32 -0.17880 0.10700 0.000001000.00000 90 D33 -0.16717 0.09363 0.000001000.00000 91 D34 -0.08684 0.06142 0.000001000.00000 92 D35 -0.10918 0.06803 0.000001000.00000 93 D36 -0.09755 0.05466 0.000001000.00000 94 D37 -0.00817 -0.00174 0.000001000.00000 95 D38 -0.05161 0.04405 0.000001000.00000 96 D39 0.06837 -0.07878 0.000001000.00000 97 D40 0.00681 -0.01057 0.000001000.00000 98 D41 -0.11701 0.14106 0.000001000.00000 99 D42 0.00297 0.01822 0.000001000.00000 100 D43 0.05060 -0.05776 0.000001000.00000 101 D44 0.13098 -0.16359 0.000001000.00000 102 D45 0.00716 -0.01197 0.000001000.00000 103 D46 0.12713 -0.13480 0.000001000.00000 104 D47 -0.07327 0.07450 0.000001000.00000 105 D48 0.00711 -0.03134 0.000001000.00000 106 D49 -0.11670 0.12029 0.000001000.00000 107 D50 0.00327 -0.00254 0.000001000.00000 108 D51 0.13939 -0.09835 0.000001000.00000 109 D52 0.20203 -0.15577 0.000001000.00000 110 D53 0.17771 -0.12255 0.000001000.00000 RFO step: Lambda0=1.150459188D-02 Lambda=-7.86812643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.03364037 RMS(Int)= 0.00188953 Iteration 2 RMS(Cart)= 0.00139701 RMS(Int)= 0.00095524 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00095523 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58984 -0.01550 0.00000 -0.00723 -0.00694 2.58290 R2 4.00554 0.05108 0.00000 0.04937 0.04753 4.05306 R3 1.91036 0.02900 0.00000 0.02759 0.02878 1.93915 R4 2.02169 0.00039 0.00000 0.00091 0.00091 2.02260 R5 2.70528 -0.00591 0.00000 -0.02248 -0.02253 2.68275 R6 2.02588 0.00122 0.00000 0.00147 0.00147 2.02735 R7 2.61429 -0.02028 0.00000 -0.01247 -0.01278 2.60151 R8 2.02674 0.00145 0.00000 0.00217 0.00217 2.02891 R9 4.00202 0.04875 0.00000 0.02928 0.02620 4.02822 R10 1.90323 0.03439 0.00000 0.03291 0.03490 1.93814 R11 2.02787 0.00055 0.00000 0.00122 0.00122 2.02909 R12 2.58033 -0.00792 0.00000 0.00019 0.00029 2.58061 R13 3.03772 0.04171 0.00000 0.15956 0.16161 3.19933 R14 2.02705 -0.00095 0.00000 -0.00082 -0.00082 2.02623 R15 2.02862 0.00027 0.00000 0.00076 0.00076 2.02939 R16 2.90125 0.04224 0.00000 0.14562 0.14795 3.04920 R17 2.02541 -0.00044 0.00000 0.00055 0.00055 2.02596 R18 2.02810 -0.00022 0.00000 -0.00035 -0.00035 2.02776 A1 2.20351 -0.00830 0.00000 -0.04109 -0.04328 2.16024 A2 1.97151 -0.00071 0.00000 0.00524 0.00925 1.98076 A3 2.16005 0.00321 0.00000 0.00364 0.00212 2.16217 A4 0.74242 0.00387 0.00000 0.06242 0.06302 0.80544 A5 1.80663 0.00061 0.00000 0.00307 0.00386 1.81049 A6 2.12456 -0.00131 0.00000 -0.00972 -0.01207 2.11249 A7 2.09072 0.00733 0.00000 0.02108 0.02161 2.11233 A8 2.10971 -0.00250 0.00000 -0.01200 -0.01228 2.09743 A9 2.08188 -0.00495 0.00000 -0.00955 -0.00983 2.07205 A10 2.16091 0.00774 0.00000 0.01907 0.01890 2.17981 A11 2.05807 -0.00469 0.00000 -0.00853 -0.00840 2.04967 A12 2.05721 -0.00315 0.00000 -0.01128 -0.01123 2.04599 A13 2.17298 -0.00565 0.00000 -0.03179 -0.03325 2.13973 A14 2.09584 0.00034 0.00000 0.00471 0.00667 2.10251 A15 2.07710 0.00308 0.00000 0.00272 0.00197 2.07908 A16 0.81838 0.00425 0.00000 0.07787 0.07826 0.89664 A17 1.88733 -0.00149 0.00000 -0.00497 -0.00514 1.88218 A18 2.05618 -0.00200 0.00000 -0.01415 -0.01524 2.04094 A19 1.92953 -0.00291 0.00000 0.00666 0.00705 1.93658 A20 1.47088 0.00060 0.00000 0.01256 0.01290 1.48378 A21 1.65604 0.00488 0.00000 0.01784 0.01738 1.67342 A22 1.90082 -0.00297 0.00000 0.01481 0.01509 1.91590 A23 2.13672 0.00068 0.00000 -0.00239 -0.00276 2.13396 A24 2.08572 -0.00303 0.00000 -0.01554 -0.01571 2.07001 A25 1.86296 0.00377 0.00000 0.02008 0.01903 1.88200 A26 1.25686 0.00056 0.00000 -0.00704 -0.00610 1.25076 A27 1.98487 0.00167 0.00000 0.00365 0.00340 1.98828 A28 1.94084 -0.00233 0.00000 0.00043 0.00037 1.94121 A29 1.50667 0.00061 0.00000 0.01475 0.01563 1.52231 A30 1.58385 0.00355 0.00000 0.01581 0.01531 1.59916 A31 1.71905 -0.00199 0.00000 0.01295 0.01409 1.73313 A32 2.14099 -0.00114 0.00000 -0.00859 -0.00916 2.13182 A33 2.08312 -0.00045 0.00000 -0.00462 -0.00449 2.07863 A34 1.96260 0.00282 0.00000 0.02680 0.02595 1.98855 A35 1.33914 0.00087 0.00000 -0.01375 -0.01383 1.32531 A36 1.99320 0.00109 0.00000 0.00187 0.00170 1.99490 A37 2.86132 -0.00593 0.00000 -0.07621 -0.07723 2.78409 A38 4.41201 0.00707 0.00000 0.08583 0.08379 4.49580 A39 1.93781 -0.00628 0.00000 -0.07848 -0.07809 1.85972 D1 0.26346 0.01013 0.00000 0.06340 0.06302 0.32647 D2 -2.83294 0.01311 0.00000 0.07581 0.07499 -2.75795 D3 -0.55730 0.00488 0.00000 -0.02175 -0.02069 -0.57799 D4 2.62949 0.00786 0.00000 -0.00934 -0.00872 2.62077 D5 2.82912 -0.00016 0.00000 -0.01664 -0.01595 2.81317 D6 -0.26727 0.00282 0.00000 -0.00423 -0.00398 -0.27125 D7 -0.35447 -0.00792 0.00000 -0.05296 -0.05175 -0.40622 D8 1.80501 -0.00933 0.00000 -0.05598 -0.05496 1.75005 D9 -2.48493 -0.00847 0.00000 -0.05534 -0.05410 -2.53903 D10 1.13252 0.00366 0.00000 0.05505 0.05451 1.18703 D11 -2.99119 0.00225 0.00000 0.05204 0.05130 -2.93989 D12 -0.99794 0.00311 0.00000 0.05268 0.05216 -0.94579 D13 -3.01169 -0.00063 0.00000 0.01100 0.01134 -3.00035 D14 -0.85221 -0.00204 0.00000 0.00798 0.00812 -0.84408 D15 1.14104 -0.00119 0.00000 0.00862 0.00898 1.15002 D16 2.08083 -0.01207 0.00000 -0.07406 -0.07327 2.00755 D17 -1.29996 -0.00644 0.00000 -0.07699 -0.07573 -1.37569 D18 0.07217 -0.00050 0.00000 -0.00602 -0.00630 0.06587 D19 -2.93973 0.00070 0.00000 0.00176 0.00128 -2.93845 D20 -3.11390 -0.00338 0.00000 -0.01831 -0.01818 -3.13208 D21 0.15739 -0.00218 0.00000 -0.01053 -0.01060 0.14679 D22 -0.30792 -0.00964 0.00000 -0.05436 -0.05440 -0.36232 D23 0.66825 -0.00556 0.00000 0.03649 0.03558 0.70383 D24 -2.82807 -0.00147 0.00000 0.01236 0.01212 -2.81595 D25 2.70404 -0.01095 0.00000 -0.06195 -0.06178 2.64226 D26 -2.60298 -0.00687 0.00000 0.02889 0.02820 -2.57478 D27 0.18389 -0.00278 0.00000 0.00477 0.00474 0.18863 D28 0.16320 0.00691 0.00000 0.04735 0.04664 0.20984 D29 -1.97558 0.00630 0.00000 0.04433 0.04366 -1.93192 D30 2.32827 0.00495 0.00000 0.04133 0.04050 2.36877 D31 -1.59847 -0.00043 0.00000 -0.02606 -0.02485 -1.62333 D32 2.54593 -0.00104 0.00000 -0.02908 -0.02784 2.51810 D33 0.56660 -0.00239 0.00000 -0.03209 -0.03100 0.53560 D34 2.73935 0.00106 0.00000 -0.00978 -0.00999 2.72936 D35 0.60058 0.00046 0.00000 -0.01280 -0.01297 0.58760 D36 -1.37876 -0.00090 0.00000 -0.01581 -0.01613 -1.39489 D37 0.10992 -0.00021 0.00000 0.00149 0.00165 0.11157 D38 -1.62876 0.00125 0.00000 -0.01353 -0.01411 -1.64288 D39 1.91714 0.00247 0.00000 0.01931 0.01887 1.93601 D40 0.02528 -0.00144 0.00000 0.00508 0.00562 0.03091 D41 -2.13318 -0.00277 0.00000 -0.03672 -0.03586 -2.16905 D42 1.41272 -0.00155 0.00000 -0.00388 -0.00288 1.40984 D43 1.79293 -0.00114 0.00000 0.02086 0.02158 1.81451 D44 2.21271 0.00166 0.00000 0.04765 0.04731 2.26002 D45 0.05425 0.00032 0.00000 0.00585 0.00582 0.06007 D46 -2.68304 0.00155 0.00000 0.03869 0.03881 -2.64423 D47 -1.78307 -0.00263 0.00000 -0.01723 -0.01650 -1.79957 D48 -1.36328 0.00016 0.00000 0.00956 0.00922 -1.35406 D49 2.76144 -0.00117 0.00000 -0.03225 -0.03227 2.72917 D50 0.02415 0.00005 0.00000 0.00060 0.00072 0.02487 D51 -2.11882 0.00381 0.00000 0.04517 0.04450 -2.07432 D52 0.16250 0.00263 0.00000 0.05826 0.05822 0.22072 D53 2.09972 0.00386 0.00000 0.05293 0.05249 2.15221 Item Value Threshold Converged? Maximum Force 0.051083 0.000450 NO RMS Force 0.010944 0.000300 NO Maximum Displacement 0.180718 0.001800 NO RMS Displacement 0.034154 0.001200 NO Predicted change in Energy=-2.779560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480451 0.794786 -0.683725 2 6 0 -1.771827 0.348260 -0.717377 3 6 0 -2.274601 -0.513693 0.292408 4 6 0 -1.572715 -0.914747 1.406727 5 6 0 0.555589 -0.851344 1.507722 6 6 0 1.072848 -0.134578 0.466780 7 1 0 -0.975193 -0.251396 1.911530 8 1 0 -1.902045 -1.781836 1.947686 9 1 0 -3.224515 -0.981747 0.115434 10 1 0 -2.409551 0.604109 -1.541277 11 1 0 -0.120222 0.933275 0.267087 12 1 0 0.035646 1.192686 -1.532778 13 1 0 1.395410 -0.601525 -0.442777 14 1 0 0.494911 -1.921736 1.491492 15 1 0 0.606445 -0.433030 2.495497 16 1 0 1.535361 0.813226 0.664689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366810 0.000000 3 C 2.425681 1.419652 0.000000 4 C 2.912994 2.479244 1.376661 0.000000 5 C 2.930113 3.436128 3.098543 2.131642 0.000000 6 C 2.144789 3.118900 3.373359 2.913961 1.365602 7 H 2.841587 2.811648 2.092562 1.025618 1.693013 8 H 3.947687 3.414209 2.118237 1.073750 2.664460 9 H 3.365206 2.138409 1.073653 2.097706 4.030466 10 H 2.119712 1.072829 2.151766 3.420226 4.495196 11 H 1.026152 2.009780 2.595325 2.612222 2.276128 12 H 1.070314 2.155201 3.402981 3.958382 3.700410 13 H 2.350872 3.317965 3.743955 3.511203 2.138260 14 H 3.614194 3.894879 3.330253 2.301367 1.072234 15 H 3.577196 4.072978 3.627745 2.483185 1.073906 16 H 2.425296 3.614387 4.051558 3.632720 2.107475 6 7 8 9 10 6 C 0.000000 7 H 2.509069 0.000000 8 H 3.708980 1.789583 0.000000 9 H 4.394140 2.969650 2.397127 0.000000 10 H 4.087182 3.835512 4.257131 2.433885 0.000000 11 H 1.613569 2.199686 3.656657 3.650609 2.935909 12 H 2.614508 3.869164 4.971525 4.251283 2.515051 13 H 1.072091 3.359333 4.240361 4.669034 4.139805 14 H 2.139621 2.264437 2.443990 4.075690 4.900355 15 H 2.102927 1.695756 2.900327 4.543352 5.144651 16 H 1.073042 2.998486 4.494018 5.116643 4.524638 11 12 13 14 15 11 H 0.000000 12 H 1.825131 0.000000 13 H 2.270828 2.501251 0.000000 14 H 3.166804 4.365405 2.509034 0.000000 15 H 2.713051 4.381297 3.047017 1.799087 0.000000 16 H 1.706884 2.687377 1.802106 3.040750 2.401645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412420 -1.440837 0.158468 2 6 0 1.527062 -0.673467 -0.033590 3 6 0 1.441847 0.742978 -0.076391 4 6 0 0.292335 1.469607 0.137682 5 6 0 -1.654393 0.624424 -0.061854 6 6 0 -1.588798 -0.736344 -0.156075 7 1 0 -0.365722 1.196420 0.875397 8 1 0 0.245930 2.486710 -0.203326 9 1 0 2.306376 1.280518 -0.417522 10 1 0 2.478257 -1.138185 -0.207447 11 1 0 -0.289036 -0.999067 0.763272 12 1 0 0.356064 -2.482128 -0.082587 13 1 0 -1.562624 -1.242090 -1.101016 14 1 0 -1.737473 1.254670 -0.925320 15 1 0 -2.055405 1.058965 0.834604 16 1 0 -1.959201 -1.333985 0.654509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8703090 3.3594275 2.0826896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9349567265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000210 -0.000173 -0.001153 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723944. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.492549400 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.054969862 0.023364066 -0.018693528 2 6 0.010322924 -0.002493880 0.002877305 3 6 0.009616811 -0.004619619 0.007281402 4 6 -0.060323952 0.007177795 -0.014262122 5 6 0.062936423 -0.023360943 -0.016717491 6 6 0.046727764 -0.050661664 0.019880692 7 1 -0.018712955 0.027585963 0.022130730 8 1 0.000274480 0.001703038 0.003305146 9 1 0.003611508 -0.007164675 -0.006691611 10 1 0.003463141 -0.013663962 -0.008232110 11 1 -0.008072440 0.039769368 0.008049308 12 1 -0.001384445 0.006884663 0.002235398 13 1 -0.000434086 -0.003279415 0.001949654 14 1 0.002595475 0.000408166 -0.003179595 15 1 0.002192654 -0.000437818 0.000093218 16 1 0.002156561 -0.001211084 -0.000026396 ------------------------------------------------------------------- Cartesian Forces: Max 0.062936423 RMS 0.021325629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036933328 RMS 0.008440162 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04005 0.01167 0.01600 0.01827 0.02044 Eigenvalues --- 0.02414 0.02587 0.02813 0.03685 0.04552 Eigenvalues --- 0.05064 0.05681 0.05921 0.06390 0.07989 Eigenvalues --- 0.08469 0.09344 0.10085 0.10547 0.11489 Eigenvalues --- 0.12735 0.13332 0.13941 0.15862 0.15988 Eigenvalues --- 0.16994 0.18457 0.20721 0.34532 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37233 0.41830 0.50630 0.52592 Eigenvalues --- 0.55023 0.578011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A37 D26 1 0.34450 0.32199 0.25616 0.24077 -0.22937 D23 A38 D4 A16 D3 1 -0.22616 -0.22440 0.20297 -0.19382 0.18790 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00286 -0.06696 0.01571 -0.04005 2 R2 -0.09419 0.32199 0.00882 0.01167 3 R3 -0.01305 0.00997 0.00700 0.01600 4 R4 0.00004 0.00269 0.00256 0.01827 5 R5 -0.04077 0.09013 0.01324 0.02044 6 R6 0.00034 0.00173 0.04473 0.02414 7 R7 0.00732 -0.08020 0.00836 0.02587 8 R8 0.00044 0.00218 -0.03099 0.02813 9 R9 -0.11940 0.34450 -0.02118 0.03685 10 R10 0.02269 0.00311 -0.00136 0.04552 11 R11 0.00045 -0.00001 0.00055 0.05064 12 R12 0.02902 -0.08046 -0.00003 0.05681 13 R13 0.23424 -0.06659 0.00988 0.05921 14 R14 -0.00069 -0.00313 0.01604 0.06390 15 R15 -0.00049 0.00116 -0.00206 0.07989 16 R16 0.22516 -0.04853 -0.00928 0.08469 17 R17 -0.00071 -0.00141 0.01953 0.09344 18 R18 -0.00060 0.00027 0.02208 0.10085 19 A1 -0.03339 0.04028 0.03411 0.10547 20 A2 0.02242 0.01193 0.01887 0.11489 21 A3 -0.01866 0.00223 0.01023 0.12735 22 A4 0.16416 -0.17852 0.00205 0.13332 23 A5 -0.00094 0.00265 0.00013 0.13941 24 A6 -0.02642 0.01208 0.00005 0.15862 25 A7 0.01165 -0.00941 -0.00150 0.15988 26 A8 -0.00508 0.01161 -0.00175 0.16994 27 A9 -0.00675 -0.00293 0.00130 0.18457 28 A10 0.01985 -0.00766 0.00158 0.20721 29 A11 -0.01025 -0.00578 -0.00755 0.34532 30 A12 -0.01049 0.01311 -0.00050 0.37000 31 A13 -0.02777 0.03350 0.00009 0.37000 32 A14 0.04860 0.00596 -0.00012 0.37001 33 A15 -0.03013 0.01522 -0.00038 0.37002 34 A16 0.18019 -0.19382 0.00088 0.37228 35 A17 -0.00834 -0.00276 -0.00002 0.37230 36 A18 -0.05415 0.02689 -0.00020 0.37231 37 A19 0.00794 -0.02704 -0.00034 0.37233 38 A20 0.04483 -0.03849 -0.00646 0.41830 39 A21 0.06358 -0.05076 -0.01353 0.50630 40 A22 0.06798 -0.05546 -0.00455 0.52592 41 A23 0.00201 0.00929 -0.00527 0.55023 42 A24 -0.04305 0.02855 0.02270 0.57801 43 A25 0.03050 -0.06485 0.000001000.00000 44 A26 -0.01524 0.03232 0.000001000.00000 45 A27 -0.00901 0.01406 0.000001000.00000 46 A28 0.01449 -0.02299 0.000001000.00000 47 A29 0.03386 -0.03394 0.000001000.00000 48 A30 0.06191 -0.05119 0.000001000.00000 49 A31 0.06354 -0.03458 0.000001000.00000 50 A32 -0.01003 0.01511 0.000001000.00000 51 A33 -0.02684 0.01756 0.000001000.00000 52 A34 0.05445 -0.09642 0.000001000.00000 53 A35 -0.02970 0.03996 0.000001000.00000 54 A36 -0.00824 0.01238 0.000001000.00000 55 A37 -0.28914 0.24077 0.000001000.00000 56 A38 0.16804 -0.22440 0.000001000.00000 57 A39 -0.20397 0.25616 0.000001000.00000 58 D1 0.00758 -0.01975 0.000001000.00000 59 D2 0.01144 -0.00468 0.000001000.00000 60 D3 -0.20047 0.18790 0.000001000.00000 61 D4 -0.19661 0.20297 0.000001000.00000 62 D5 -0.09729 0.07026 0.000001000.00000 63 D6 -0.09343 0.08533 0.000001000.00000 64 D7 0.00128 0.00770 0.000001000.00000 65 D8 0.00792 0.00489 0.000001000.00000 66 D9 -0.00252 0.01904 0.000001000.00000 67 D10 0.17345 -0.12770 0.000001000.00000 68 D11 0.18008 -0.13052 0.000001000.00000 69 D12 0.16964 -0.11636 0.000001000.00000 70 D13 0.09203 -0.06427 0.000001000.00000 71 D14 0.09866 -0.06708 0.000001000.00000 72 D15 0.08822 -0.05293 0.000001000.00000 73 D16 -0.06043 0.04008 0.000001000.00000 74 D17 -0.15937 0.15242 0.000001000.00000 75 D18 0.00385 0.01507 0.000001000.00000 76 D19 0.01273 0.01694 0.000001000.00000 77 D20 0.00009 0.00068 0.000001000.00000 78 D21 0.00896 0.00255 0.000001000.00000 79 D22 -0.02017 -0.00104 0.000001000.00000 80 D23 0.21215 -0.22616 0.000001000.00000 81 D24 0.09356 -0.07652 0.000001000.00000 82 D25 -0.02901 -0.00425 0.000001000.00000 83 D26 0.20331 -0.22937 0.000001000.00000 84 D27 0.08472 -0.07973 0.000001000.00000 85 D28 0.02179 -0.01188 0.000001000.00000 86 D29 0.00059 -0.00271 0.000001000.00000 87 D30 0.00953 -0.01655 0.000001000.00000 88 D31 -0.14297 0.08874 0.000001000.00000 89 D32 -0.16416 0.09791 0.000001000.00000 90 D33 -0.15523 0.08407 0.000001000.00000 91 D34 -0.08754 0.06069 0.000001000.00000 92 D35 -0.10874 0.06986 0.000001000.00000 93 D36 -0.09980 0.05601 0.000001000.00000 94 D37 -0.00842 -0.00085 0.000001000.00000 95 D38 -0.05718 0.05145 0.000001000.00000 96 D39 0.06521 -0.07170 0.000001000.00000 97 D40 0.00910 -0.01422 0.000001000.00000 98 D41 -0.11491 0.13725 0.000001000.00000 99 D42 0.00749 0.01410 0.000001000.00000 100 D43 0.05503 -0.06406 0.000001000.00000 101 D44 0.13028 -0.16323 0.000001000.00000 102 D45 0.00627 -0.01176 0.000001000.00000 103 D46 0.12867 -0.13491 0.000001000.00000 104 D47 -0.07012 0.06667 0.000001000.00000 105 D48 0.00513 -0.03250 0.000001000.00000 106 D49 -0.11888 0.11897 0.000001000.00000 107 D50 0.00351 -0.00418 0.000001000.00000 108 D51 0.13581 -0.08768 0.000001000.00000 109 D52 0.20339 -0.15318 0.000001000.00000 110 D53 0.17759 -0.11472 0.000001000.00000 RFO step: Lambda0=5.429890468D-03 Lambda=-6.26524132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03522200 RMS(Int)= 0.00166791 Iteration 2 RMS(Cart)= 0.00142805 RMS(Int)= 0.00087248 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00087247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58290 -0.00930 0.00000 -0.00569 -0.00534 2.57756 R2 4.05306 0.03693 0.00000 0.05216 0.05040 4.10346 R3 1.93915 0.01784 0.00000 0.02211 0.02317 1.96232 R4 2.02260 0.00012 0.00000 0.00043 0.00043 2.02303 R5 2.68275 -0.00287 0.00000 -0.01226 -0.01222 2.67053 R6 2.02735 0.00100 0.00000 0.00192 0.00192 2.02927 R7 2.60151 -0.01214 0.00000 -0.00906 -0.00934 2.59217 R8 2.02891 0.00103 0.00000 0.00210 0.00210 2.03101 R9 4.02822 0.03497 0.00000 0.03634 0.03401 4.06223 R10 1.93814 0.02090 0.00000 0.02536 0.02662 1.96475 R11 2.02909 0.00021 0.00000 0.00053 0.00053 2.02962 R12 2.58061 -0.00462 0.00000 -0.00094 -0.00098 2.57964 R13 3.19933 0.03606 0.00000 0.16469 0.16614 3.36547 R14 2.02623 -0.00051 0.00000 -0.00029 -0.00029 2.02594 R15 2.02939 0.00002 0.00000 0.00015 0.00015 2.02954 R16 3.04920 0.03693 0.00000 0.16115 0.16333 3.21254 R17 2.02596 -0.00036 0.00000 0.00029 0.00029 2.02625 R18 2.02776 -0.00015 0.00000 -0.00024 -0.00024 2.02752 A1 2.16024 -0.00757 0.00000 -0.04425 -0.04652 2.11372 A2 1.98076 0.00046 0.00000 0.01329 0.01725 1.99801 A3 2.16217 0.00183 0.00000 -0.00228 -0.00379 2.15838 A4 0.80544 0.00495 0.00000 0.06515 0.06585 0.87130 A5 1.81049 0.00062 0.00000 0.00462 0.00516 1.81565 A6 2.11249 -0.00134 0.00000 -0.01132 -0.01362 2.09887 A7 2.11233 0.00582 0.00000 0.02132 0.02163 2.13396 A8 2.09743 -0.00175 0.00000 -0.00933 -0.00953 2.08790 A9 2.07205 -0.00419 0.00000 -0.01270 -0.01287 2.05918 A10 2.17981 0.00546 0.00000 0.01566 0.01521 2.19502 A11 2.04967 -0.00384 0.00000 -0.01106 -0.01080 2.03887 A12 2.04599 -0.00174 0.00000 -0.00551 -0.00531 2.04068 A13 2.13973 -0.00572 0.00000 -0.03614 -0.03771 2.10202 A14 2.10251 0.00080 0.00000 0.00788 0.00966 2.11217 A15 2.07908 0.00215 0.00000 0.00126 0.00056 2.07963 A16 0.89664 0.00473 0.00000 0.07199 0.07246 0.96909 A17 1.88218 -0.00109 0.00000 -0.00515 -0.00551 1.87667 A18 2.04094 -0.00159 0.00000 -0.01225 -0.01305 2.02789 A19 1.93658 -0.00135 0.00000 0.00813 0.00824 1.94482 A20 1.48378 0.00056 0.00000 0.00892 0.00926 1.49303 A21 1.67342 0.00234 0.00000 0.00630 0.00590 1.67933 A22 1.91590 -0.00140 0.00000 0.01220 0.01219 1.92809 A23 2.13396 0.00041 0.00000 -0.00158 -0.00198 2.13199 A24 2.07001 -0.00200 0.00000 -0.01063 -0.01047 2.05954 A25 1.88200 0.00180 0.00000 0.01177 0.01121 1.89321 A26 1.25076 0.00037 0.00000 -0.00756 -0.00678 1.24398 A27 1.98828 0.00114 0.00000 0.00229 0.00222 1.99049 A28 1.94121 -0.00174 0.00000 -0.00071 -0.00074 1.94047 A29 1.52231 0.00099 0.00000 0.01290 0.01369 1.53600 A30 1.59916 0.00171 0.00000 0.00674 0.00618 1.60534 A31 1.73313 -0.00073 0.00000 0.01222 0.01302 1.74616 A32 2.13182 -0.00093 0.00000 -0.00549 -0.00605 2.12577 A33 2.07863 -0.00005 0.00000 -0.00275 -0.00243 2.07621 A34 1.98855 0.00168 0.00000 0.01900 0.01826 2.00681 A35 1.32531 -0.00007 0.00000 -0.01707 -0.01692 1.30839 A36 1.99490 0.00072 0.00000 0.00073 0.00069 1.99559 A37 2.78409 -0.00441 0.00000 -0.06023 -0.06065 2.72344 A38 4.49580 0.00548 0.00000 0.07281 0.07174 4.56755 A39 1.85972 -0.00590 0.00000 -0.07606 -0.07576 1.78396 D1 0.32647 0.01026 0.00000 0.07174 0.07123 0.39771 D2 -2.75795 0.01293 0.00000 0.08686 0.08590 -2.67206 D3 -0.57799 0.00428 0.00000 -0.01223 -0.01091 -0.58891 D4 2.62077 0.00695 0.00000 0.00290 0.00375 2.62452 D5 2.81317 0.00036 0.00000 -0.00942 -0.00849 2.80468 D6 -0.27125 0.00303 0.00000 0.00571 0.00617 -0.26508 D7 -0.40622 -0.00783 0.00000 -0.05926 -0.05790 -0.46412 D8 1.75005 -0.00877 0.00000 -0.05980 -0.05867 1.69138 D9 -2.53903 -0.00811 0.00000 -0.05922 -0.05795 -2.59699 D10 1.18703 0.00323 0.00000 0.04512 0.04469 1.23172 D11 -2.93989 0.00229 0.00000 0.04458 0.04393 -2.89596 D12 -0.94579 0.00296 0.00000 0.04516 0.04464 -0.90115 D13 -3.00035 -0.00063 0.00000 0.00679 0.00729 -2.99306 D14 -0.84408 -0.00156 0.00000 0.00625 0.00652 -0.83757 D15 1.15002 -0.00090 0.00000 0.00682 0.00723 1.15725 D16 2.00755 -0.01074 0.00000 -0.07075 -0.06976 1.93780 D17 -1.37569 -0.00645 0.00000 -0.07217 -0.07072 -1.44641 D18 0.06587 -0.00076 0.00000 -0.00693 -0.00709 0.05878 D19 -2.93845 0.00042 0.00000 0.00169 0.00125 -2.93720 D20 -3.13208 -0.00333 0.00000 -0.02176 -0.02144 3.12967 D21 0.14679 -0.00214 0.00000 -0.01313 -0.01310 0.13369 D22 -0.36232 -0.00943 0.00000 -0.06182 -0.06180 -0.42412 D23 0.70383 -0.00511 0.00000 0.01834 0.01735 0.72118 D24 -2.81595 -0.00137 0.00000 0.00638 0.00609 -2.80986 D25 2.64226 -0.01076 0.00000 -0.07083 -0.07053 2.57172 D26 -2.57478 -0.00645 0.00000 0.00933 0.00862 -2.56616 D27 0.18863 -0.00270 0.00000 -0.00263 -0.00265 0.18598 D28 0.20984 0.00694 0.00000 0.05263 0.05172 0.26156 D29 -1.93192 0.00647 0.00000 0.04962 0.04884 -1.88308 D30 2.36877 0.00540 0.00000 0.04697 0.04613 2.41490 D31 -1.62333 -0.00001 0.00000 -0.01397 -0.01329 -1.63662 D32 2.51810 -0.00048 0.00000 -0.01698 -0.01618 2.50192 D33 0.53560 -0.00155 0.00000 -0.01963 -0.01889 0.51671 D34 2.72936 0.00102 0.00000 -0.00517 -0.00541 2.72396 D35 0.58760 0.00054 0.00000 -0.00818 -0.00829 0.57931 D36 -1.39489 -0.00052 0.00000 -0.01084 -0.01100 -1.40590 D37 0.11157 -0.00005 0.00000 0.00229 0.00254 0.11410 D38 -1.64288 0.00039 0.00000 -0.01100 -0.01144 -1.65431 D39 1.93601 0.00092 0.00000 0.00885 0.00854 1.94455 D40 0.03091 -0.00023 0.00000 0.00881 0.00912 0.04002 D41 -2.16905 -0.00123 0.00000 -0.02423 -0.02347 -2.19252 D42 1.40984 -0.00071 0.00000 -0.00438 -0.00349 1.40635 D43 1.81451 -0.00007 0.00000 0.01849 0.01910 1.83361 D44 2.26002 0.00138 0.00000 0.03824 0.03771 2.29773 D45 0.06007 0.00037 0.00000 0.00520 0.00512 0.06519 D46 -2.64423 0.00090 0.00000 0.02506 0.02510 -2.61913 D47 -1.79957 -0.00090 0.00000 -0.00525 -0.00459 -1.80416 D48 -1.35406 0.00054 0.00000 0.01450 0.01403 -1.34004 D49 2.72917 -0.00046 0.00000 -0.01854 -0.01856 2.71061 D50 0.02487 0.00007 0.00000 0.00131 0.00142 0.02629 D51 -2.07432 0.00338 0.00000 0.03721 0.03681 -2.03751 D52 0.22072 0.00270 0.00000 0.05095 0.05070 0.27142 D53 2.15221 0.00329 0.00000 0.04336 0.04293 2.19514 Item Value Threshold Converged? Maximum Force 0.036933 0.000450 NO RMS Force 0.008440 0.000300 NO Maximum Displacement 0.185748 0.001800 NO RMS Displacement 0.035767 0.001200 NO Predicted change in Energy=-2.454315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.490602 0.838191 -0.676740 2 6 0 -1.758725 0.337151 -0.712490 3 6 0 -2.260023 -0.519673 0.293315 4 6 0 -1.593031 -0.896517 1.431174 5 6 0 0.555539 -0.869651 1.493415 6 6 0 1.075666 -0.152663 0.454737 7 1 0 -1.028471 -0.211830 1.972891 8 1 0 -1.921187 -1.768490 1.965508 9 1 0 -3.190493 -1.016652 0.087499 10 1 0 -2.386235 0.540645 -1.559815 11 1 0 -0.131146 1.031569 0.278088 12 1 0 0.016919 1.230393 -1.533862 13 1 0 1.385310 -0.623270 -0.457600 14 1 0 0.486260 -1.939241 1.470250 15 1 0 0.638145 -0.457756 2.481832 16 1 0 1.567162 0.778502 0.660916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363985 0.000000 3 C 2.432211 1.413185 0.000000 4 C 2.944123 2.478848 1.371718 0.000000 5 C 2.953085 3.417340 3.080603 2.149639 0.000000 6 C 2.171457 3.104208 3.359698 2.937463 1.365085 7 H 2.900412 2.836534 2.105341 1.039703 1.780930 8 H 3.977792 3.410541 2.114375 1.074028 2.676743 9 H 3.363616 2.126669 1.074766 2.090880 4.003869 10 H 2.112292 1.073842 2.138760 3.411836 4.468242 11 H 1.038413 2.027924 2.634141 2.680341 2.358642 12 H 1.070541 2.150684 3.403787 3.988373 3.723534 13 H 2.388083 3.297323 3.723313 3.537322 2.134405 14 H 3.643893 3.871211 3.307933 2.326425 1.072081 15 H 3.595848 4.071923 3.632192 2.504904 1.073988 16 H 2.455051 3.625267 4.058045 3.658661 2.105432 6 7 8 9 10 6 C 0.000000 7 H 2.595319 0.000000 8 H 3.724842 1.794488 0.000000 9 H 4.368232 2.979393 2.388161 0.000000 10 H 4.064954 3.858724 4.239844 2.405337 0.000000 11 H 1.700001 2.285517 3.727192 3.686616 2.950309 12 H 2.643542 3.933212 4.999514 4.238574 2.500314 13 H 1.072245 3.450059 4.256278 4.624917 4.098064 14 H 2.137879 2.351809 2.463785 4.035057 4.856167 15 H 2.096096 1.759861 2.921437 4.550128 5.145735 16 H 1.072915 3.072351 4.511951 5.117290 4.540657 11 12 13 14 15 11 H 0.000000 12 H 1.828830 0.000000 13 H 2.362069 2.543011 0.000000 14 H 3.260085 4.392215 2.501335 0.000000 15 H 2.768823 4.400178 3.037418 1.800324 0.000000 16 H 1.759218 2.724795 1.802530 3.034715 2.388962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425983 -1.457223 0.193758 2 6 0 1.511953 -0.669155 -0.051341 3 6 0 1.427418 0.740957 -0.090470 4 6 0 0.303925 1.484257 0.168139 5 6 0 -1.650954 0.624505 -0.077260 6 6 0 -1.589181 -0.735867 -0.172283 7 1 0 -0.333084 1.237477 0.951913 8 1 0 0.256728 2.499410 -0.179384 9 1 0 2.280613 1.267310 -0.477941 10 1 0 2.455550 -1.124090 -0.287553 11 1 0 -0.265830 -1.044738 0.849159 12 1 0 0.378793 -2.497095 -0.056235 13 1 0 -1.555407 -1.235036 -1.120650 14 1 0 -1.727681 1.253936 -0.941718 15 1 0 -2.077254 1.049009 0.812412 16 1 0 -1.987288 -1.331027 0.626742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7804343 3.3658818 2.0813881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2293266291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 -0.000486 -0.000049 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723857. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.517122933 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.038665961 0.018473934 -0.003523353 2 6 0.006507216 -0.000399626 -0.000326364 3 6 0.004373290 -0.004879256 0.005386316 4 6 -0.040145127 0.011691702 -0.005233510 5 6 0.050451874 -0.020547894 -0.014445032 6 6 0.037162636 -0.043785202 0.012228705 7 1 -0.018843357 0.019560085 0.014961838 8 1 -0.000412812 0.001716432 0.002897657 9 1 0.004136131 -0.006479321 -0.005910159 10 1 0.004325044 -0.012838850 -0.007038613 11 1 -0.008006757 0.034378644 0.001902746 12 1 -0.002027478 0.006688850 0.001604507 13 1 -0.001109168 -0.002590797 0.001275344 14 1 0.001545528 0.000309028 -0.003365246 15 1 -0.000057259 -0.000879538 0.000314001 16 1 0.000766199 -0.000418193 -0.000728839 ------------------------------------------------------------------- Cartesian Forces: Max 0.050451874 RMS 0.016450542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031622073 RMS 0.006628325 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03584 0.01219 0.01608 0.01866 0.02057 Eigenvalues --- 0.02376 0.02726 0.02938 0.03849 0.04574 Eigenvalues --- 0.05037 0.05691 0.05933 0.06446 0.08025 Eigenvalues --- 0.08539 0.09329 0.09969 0.10522 0.11306 Eigenvalues --- 0.12552 0.12865 0.13487 0.15837 0.15977 Eigenvalues --- 0.16732 0.18255 0.20625 0.34472 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37234 0.41871 0.50915 0.52904 Eigenvalues --- 0.55253 0.586241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A37 D26 1 0.35335 0.33607 0.25275 0.23880 -0.23452 D23 D4 A38 D3 A16 1 -0.23066 0.21232 -0.21015 0.19387 -0.19246 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00452 -0.06930 0.01216 -0.03584 2 R2 -0.10405 0.33607 0.00925 0.01219 3 R3 -0.00839 0.01089 0.00661 0.01608 4 R4 0.00005 0.00257 0.00173 0.01866 5 R5 -0.03951 0.09239 0.01573 0.02057 6 R6 0.00035 0.00205 0.04888 0.02376 7 R7 0.00490 -0.08187 0.00385 0.02726 8 R8 0.00043 0.00270 -0.01239 0.02938 9 R9 -0.13249 0.35335 -0.01244 0.03849 10 R10 0.02618 0.00434 -0.00288 0.04574 11 R11 0.00037 -0.00009 0.00090 0.05037 12 R12 0.02856 -0.08252 0.00069 0.05691 13 R13 0.23546 -0.06696 0.00847 0.05933 14 R14 -0.00071 -0.00317 0.00938 0.06446 15 R15 -0.00054 0.00138 -0.00188 0.08025 16 R16 0.23241 -0.05705 -0.00803 0.08539 17 R17 -0.00069 -0.00120 0.01625 0.09329 18 R18 -0.00063 0.00040 0.01513 0.09969 19 A1 -0.03925 0.04021 0.01718 0.10522 20 A2 0.03631 0.00540 0.01689 0.11306 21 A3 -0.02543 0.00584 0.00484 0.12552 22 A4 0.16822 -0.18346 0.00448 0.12865 23 A5 0.00304 0.00127 0.00066 0.13487 24 A6 -0.03408 0.01728 0.00027 0.15837 25 A7 0.01629 -0.01086 -0.00093 0.15977 26 A8 -0.00752 0.01212 -0.00161 0.16732 27 A9 -0.00892 -0.00236 0.00106 0.18255 28 A10 0.01917 -0.00705 0.00101 0.20625 29 A11 -0.00997 -0.00644 -0.00460 0.34472 30 A12 -0.00991 0.01308 -0.00034 0.37000 31 A13 -0.03041 0.03460 0.00004 0.37000 32 A14 0.05182 0.00401 -0.00004 0.37001 33 A15 -0.03258 0.01779 -0.00028 0.37002 34 A16 0.18118 -0.19246 0.00043 0.37228 35 A17 -0.01103 -0.00370 -0.00005 0.37230 36 A18 -0.05516 0.02783 -0.00009 0.37231 37 A19 0.01125 -0.02940 -0.00016 0.37234 38 A20 0.04690 -0.04352 -0.00351 0.41871 39 A21 0.05984 -0.04580 -0.00652 0.50915 40 A22 0.06845 -0.05598 -0.00393 0.52904 41 A23 -0.00097 0.01001 -0.00137 0.55253 42 A24 -0.04365 0.02970 0.01177 0.58624 43 A25 0.02726 -0.06045 0.000001000.00000 44 A26 -0.01044 0.02695 0.000001000.00000 45 A27 -0.00892 0.01620 0.000001000.00000 46 A28 0.01574 -0.02351 0.000001000.00000 47 A29 0.03842 -0.04035 0.000001000.00000 48 A30 0.05882 -0.04859 0.000001000.00000 49 A31 0.07017 -0.03801 0.000001000.00000 50 A32 -0.01300 0.01583 0.000001000.00000 51 A33 -0.02706 0.01939 0.000001000.00000 52 A34 0.04894 -0.09163 0.000001000.00000 53 A35 -0.02962 0.03608 0.000001000.00000 54 A36 -0.00833 0.01383 0.000001000.00000 55 A37 -0.28653 0.23880 0.000001000.00000 56 A38 0.15839 -0.21015 0.000001000.00000 57 A39 -0.20254 0.25275 0.000001000.00000 58 D1 0.00480 -0.01390 0.000001000.00000 59 D2 0.00768 0.00455 0.000001000.00000 60 D3 -0.20278 0.19387 0.000001000.00000 61 D4 -0.19991 0.21232 0.000001000.00000 62 D5 -0.09588 0.06508 0.000001000.00000 63 D6 -0.09300 0.08352 0.000001000.00000 64 D7 0.00573 0.00028 0.000001000.00000 65 D8 0.01186 -0.00528 0.000001000.00000 66 D9 0.00305 0.00877 0.000001000.00000 67 D10 0.17139 -0.11538 0.000001000.00000 68 D11 0.17752 -0.12094 0.000001000.00000 69 D12 0.16871 -0.10689 0.000001000.00000 70 D13 0.09651 -0.06368 0.000001000.00000 71 D14 0.10265 -0.06924 0.000001000.00000 72 D15 0.09383 -0.05520 0.000001000.00000 73 D16 -0.05045 0.01891 0.000001000.00000 74 D17 -0.15248 0.14118 0.000001000.00000 75 D18 0.00219 0.01776 0.000001000.00000 76 D19 0.00918 0.02016 0.000001000.00000 77 D20 -0.00061 0.00017 0.000001000.00000 78 D21 0.00638 0.00258 0.000001000.00000 79 D22 -0.01631 -0.01003 0.000001000.00000 80 D23 0.21295 -0.23066 0.000001000.00000 81 D24 0.09493 -0.07868 0.000001000.00000 82 D25 -0.02331 -0.01390 0.000001000.00000 83 D26 0.20595 -0.23452 0.000001000.00000 84 D27 0.08794 -0.08254 0.000001000.00000 85 D28 0.01877 -0.00670 0.000001000.00000 86 D29 -0.00154 0.00531 0.000001000.00000 87 D30 0.00569 -0.00901 0.000001000.00000 88 D31 -0.13338 0.08094 0.000001000.00000 89 D32 -0.15369 0.09294 0.000001000.00000 90 D33 -0.14646 0.07863 0.000001000.00000 91 D34 -0.08838 0.06105 0.000001000.00000 92 D35 -0.10869 0.07306 0.000001000.00000 93 D36 -0.10146 0.05874 0.000001000.00000 94 D37 -0.00825 0.00006 0.000001000.00000 95 D38 -0.06208 0.06043 0.000001000.00000 96 D39 0.06212 -0.06678 0.000001000.00000 97 D40 0.01027 -0.01430 0.000001000.00000 98 D41 -0.11255 0.13542 0.000001000.00000 99 D42 0.01166 0.00821 0.000001000.00000 100 D43 0.05908 -0.07110 0.000001000.00000 101 D44 0.12807 -0.16045 0.000001000.00000 102 D45 0.00524 -0.01073 0.000001000.00000 103 D46 0.12945 -0.13794 0.000001000.00000 104 D47 -0.06656 0.06166 0.000001000.00000 105 D48 0.00243 -0.02769 0.000001000.00000 106 D49 -0.12040 0.12203 0.000001000.00000 107 D50 0.00381 -0.00518 0.000001000.00000 108 D51 0.13254 -0.07605 0.000001000.00000 109 D52 0.20378 -0.14653 0.000001000.00000 110 D53 0.17716 -0.10633 0.000001000.00000 RFO step: Lambda0=3.735839219D-03 Lambda=-5.09758806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.03643563 RMS(Int)= 0.00158158 Iteration 2 RMS(Cart)= 0.00146781 RMS(Int)= 0.00087553 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00087552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57756 -0.00578 0.00000 -0.00322 -0.00281 2.57474 R2 4.10346 0.02611 0.00000 0.03774 0.03605 4.13951 R3 1.96232 0.00975 0.00000 0.01547 0.01655 1.97886 R4 2.02303 0.00020 0.00000 0.00081 0.00081 2.02384 R5 2.67053 -0.00144 0.00000 -0.00952 -0.00944 2.66109 R6 2.02927 0.00059 0.00000 0.00133 0.00133 2.03060 R7 2.59217 -0.00769 0.00000 -0.00602 -0.00630 2.58587 R8 2.03101 0.00055 0.00000 0.00127 0.00127 2.03228 R9 4.06223 0.02505 0.00000 0.02747 0.02552 4.08775 R10 1.96475 0.01169 0.00000 0.01805 0.01899 1.98375 R11 2.02962 0.00017 0.00000 0.00060 0.00060 2.03022 R12 2.57964 -0.00324 0.00000 -0.00063 -0.00073 2.57891 R13 3.36547 0.03011 0.00000 0.16323 0.16430 3.52977 R14 2.02594 -0.00034 0.00000 -0.00018 -0.00018 2.02576 R15 2.02954 -0.00005 0.00000 -0.00009 -0.00009 2.02945 R16 3.21254 0.03162 0.00000 0.16873 0.17077 3.38331 R17 2.02625 -0.00027 0.00000 0.00019 0.00019 2.02643 R18 2.02752 -0.00015 0.00000 -0.00038 -0.00038 2.02714 A1 2.11372 -0.00665 0.00000 -0.04583 -0.04823 2.06549 A2 1.99801 0.00153 0.00000 0.02091 0.02487 2.02289 A3 2.15838 0.00059 0.00000 -0.00861 -0.01007 2.14831 A4 0.87130 0.00553 0.00000 0.07228 0.07307 0.94437 A5 1.81565 0.00054 0.00000 0.00531 0.00575 1.82140 A6 2.09887 -0.00143 0.00000 -0.01367 -0.01607 2.08280 A7 2.13396 0.00441 0.00000 0.01944 0.01964 2.15359 A8 2.08790 -0.00138 0.00000 -0.00869 -0.00884 2.07906 A9 2.05918 -0.00316 0.00000 -0.01165 -0.01175 2.04743 A10 2.19502 0.00359 0.00000 0.01131 0.01069 2.20571 A11 2.03887 -0.00272 0.00000 -0.00918 -0.00884 2.03003 A12 2.04068 -0.00099 0.00000 -0.00313 -0.00283 2.03785 A13 2.10202 -0.00538 0.00000 -0.03870 -0.04036 2.06166 A14 2.11217 0.00115 0.00000 0.01040 0.01202 2.12419 A15 2.07963 0.00123 0.00000 -0.00218 -0.00286 2.07678 A16 0.96909 0.00476 0.00000 0.07209 0.07264 1.04174 A17 1.87667 -0.00083 0.00000 -0.00516 -0.00566 1.87101 A18 2.02789 -0.00116 0.00000 -0.01038 -0.01106 2.01683 A19 1.94482 -0.00055 0.00000 0.00858 0.00855 1.95338 A20 1.49303 0.00051 0.00000 0.00751 0.00790 1.50093 A21 1.67933 0.00060 0.00000 -0.00049 -0.00090 1.67843 A22 1.92809 -0.00072 0.00000 0.00991 0.00981 1.93789 A23 2.13199 0.00023 0.00000 -0.00112 -0.00153 2.13046 A24 2.05954 -0.00115 0.00000 -0.00734 -0.00703 2.05251 A25 1.89321 0.00063 0.00000 0.00845 0.00805 1.90126 A26 1.24398 0.00027 0.00000 -0.00830 -0.00757 1.23642 A27 1.99049 0.00080 0.00000 0.00136 0.00133 1.99183 A28 1.94047 -0.00141 0.00000 -0.00151 -0.00149 1.93898 A29 1.53600 0.00118 0.00000 0.01289 0.01373 1.54973 A30 1.60534 0.00043 0.00000 0.00186 0.00117 1.60651 A31 1.74616 -0.00014 0.00000 0.01113 0.01188 1.75803 A32 2.12577 -0.00066 0.00000 -0.00312 -0.00369 2.12208 A33 2.07621 0.00014 0.00000 -0.00277 -0.00237 2.07384 A34 2.00681 0.00080 0.00000 0.01589 0.01506 2.02186 A35 1.30839 -0.00052 0.00000 -0.01910 -0.01880 1.28959 A36 1.99559 0.00053 0.00000 0.00040 0.00041 1.99600 A37 2.72344 -0.00285 0.00000 -0.05267 -0.05287 2.67057 A38 4.56755 0.00433 0.00000 0.06973 0.06906 4.63660 A39 1.78396 -0.00541 0.00000 -0.08084 -0.08038 1.70359 D1 0.39771 0.00993 0.00000 0.07631 0.07571 0.47342 D2 -2.67206 0.01228 0.00000 0.09182 0.09075 -2.58131 D3 -0.58891 0.00375 0.00000 -0.01088 -0.00948 -0.59838 D4 2.62452 0.00610 0.00000 0.00463 0.00556 2.63008 D5 2.80468 0.00093 0.00000 -0.00315 -0.00199 2.80270 D6 -0.26508 0.00329 0.00000 0.01236 0.01305 -0.25203 D7 -0.46412 -0.00748 0.00000 -0.06186 -0.06047 -0.52458 D8 1.69138 -0.00799 0.00000 -0.05990 -0.05873 1.63265 D9 -2.59699 -0.00744 0.00000 -0.05925 -0.05798 -2.65497 D10 1.23172 0.00257 0.00000 0.03912 0.03869 1.27041 D11 -2.89596 0.00207 0.00000 0.04108 0.04042 -2.85554 D12 -0.90115 0.00261 0.00000 0.04173 0.04117 -0.85998 D13 -2.99306 -0.00066 0.00000 0.00494 0.00557 -2.98749 D14 -0.83757 -0.00117 0.00000 0.00690 0.00731 -0.83026 D15 1.15725 -0.00062 0.00000 0.00755 0.00806 1.16531 D16 1.93780 -0.00896 0.00000 -0.06368 -0.06226 1.87554 D17 -1.44641 -0.00595 0.00000 -0.07055 -0.06880 -1.51522 D18 0.05878 -0.00085 0.00000 -0.00807 -0.00811 0.05067 D19 -2.93720 0.00026 0.00000 0.00067 0.00031 -2.93688 D20 3.12967 -0.00311 0.00000 -0.02325 -0.02281 3.10686 D21 0.13369 -0.00200 0.00000 -0.01451 -0.01439 0.11931 D22 -0.42412 -0.00891 0.00000 -0.06500 -0.06491 -0.48903 D23 0.72118 -0.00477 0.00000 0.01194 0.01101 0.73219 D24 -2.80986 -0.00143 0.00000 0.00327 0.00293 -2.80693 D25 2.57172 -0.01015 0.00000 -0.07420 -0.07381 2.49791 D26 -2.56616 -0.00601 0.00000 0.00274 0.00212 -2.56405 D27 0.18598 -0.00268 0.00000 -0.00592 -0.00597 0.18002 D28 0.26156 0.00661 0.00000 0.05465 0.05367 0.31524 D29 -1.88308 0.00624 0.00000 0.05135 0.05052 -1.83256 D30 2.41490 0.00541 0.00000 0.04933 0.04847 2.46337 D31 -1.63662 0.00047 0.00000 -0.00686 -0.00638 -1.64301 D32 2.50192 0.00010 0.00000 -0.01016 -0.00953 2.49238 D33 0.51671 -0.00073 0.00000 -0.01218 -0.01158 0.50513 D34 2.72396 0.00097 0.00000 -0.00350 -0.00374 2.72022 D35 0.57931 0.00060 0.00000 -0.00679 -0.00689 0.57242 D36 -1.40590 -0.00023 0.00000 -0.00881 -0.00894 -1.41483 D37 0.11410 0.00011 0.00000 0.00302 0.00335 0.11746 D38 -1.65431 -0.00006 0.00000 -0.01088 -0.01131 -1.66562 D39 1.94455 -0.00022 0.00000 0.00284 0.00254 1.94709 D40 0.04002 0.00042 0.00000 0.01099 0.01115 0.05117 D41 -2.19252 -0.00008 0.00000 -0.01890 -0.01814 -2.21066 D42 1.40635 -0.00024 0.00000 -0.00518 -0.00428 1.40206 D43 1.83361 0.00049 0.00000 0.01803 0.01869 1.85229 D44 2.29773 0.00082 0.00000 0.03403 0.03331 2.33104 D45 0.06519 0.00032 0.00000 0.00414 0.00402 0.06921 D46 -2.61913 0.00016 0.00000 0.01786 0.01788 -2.60126 D47 -1.80416 0.00043 0.00000 0.00206 0.00279 -1.80137 D48 -1.34004 0.00076 0.00000 0.01805 0.01742 -1.32262 D49 2.71061 0.00026 0.00000 -0.01183 -0.01187 2.69874 D50 0.02629 0.00010 0.00000 0.00188 0.00198 0.02827 D51 -2.03751 0.00284 0.00000 0.03246 0.03216 -2.00535 D52 0.27142 0.00241 0.00000 0.04779 0.04741 0.31883 D53 2.19514 0.00270 0.00000 0.03882 0.03840 2.23354 Item Value Threshold Converged? Maximum Force 0.031622 0.000450 NO RMS Force 0.006628 0.000300 NO Maximum Displacement 0.191490 0.001800 NO RMS Displacement 0.037029 0.001200 NO Predicted change in Energy=-2.033573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498146 0.881318 -0.663068 2 6 0 -1.741231 0.325159 -0.705755 3 6 0 -2.243753 -0.527199 0.296220 4 6 0 -1.610537 -0.875395 1.458231 5 6 0 0.552490 -0.888263 1.476445 6 6 0 1.074978 -0.171636 0.439208 7 1 0 -1.081308 -0.172089 2.030298 8 1 0 -1.937932 -1.751201 1.987377 9 1 0 -3.150638 -1.055594 0.061858 10 1 0 -2.350872 0.473622 -1.578075 11 1 0 -0.142004 1.132901 0.288999 12 1 0 -0.001393 1.269851 -1.528666 13 1 0 1.369823 -0.643676 -0.477397 14 1 0 0.471551 -1.956764 1.446241 15 1 0 0.661942 -0.484158 2.465416 16 1 0 1.592120 0.743837 0.651787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362496 0.000000 3 C 2.439528 1.408189 0.000000 4 C 2.970415 2.478153 1.368382 0.000000 5 C 2.968631 3.390508 3.056513 2.163142 0.000000 6 C 2.190534 3.080386 3.340784 2.957309 1.364701 7 H 2.950248 2.858100 2.117641 1.049754 1.867875 8 H 4.003497 3.406305 2.109909 1.074345 2.684756 9 H 3.363460 2.117106 1.075439 2.086681 3.967646 10 H 2.106193 1.074545 2.127464 3.403983 4.428808 11 H 1.047169 2.049271 2.678308 2.748990 2.444883 12 H 1.070972 2.143982 3.404082 4.014097 3.740981 13 H 2.418550 3.266412 3.697294 3.561305 2.131984 14 H 3.666634 3.838575 3.277053 2.346187 1.071988 15 H 3.605237 4.060364 3.626337 2.516277 1.073938 16 H 2.473248 3.623457 4.056584 3.678216 2.103483 6 7 8 9 10 6 C 0.000000 7 H 2.679764 0.000000 8 H 3.737576 1.797008 0.000000 9 H 4.333544 2.989559 2.379527 0.000000 10 H 4.027683 3.879316 4.222891 2.380654 0.000000 11 H 1.790370 2.370108 3.798406 3.727330 2.966431 12 H 2.666268 3.988939 5.023892 4.225542 2.481223 13 H 1.072343 3.538216 4.271178 4.571110 4.037749 14 H 2.136568 2.436711 2.478042 3.981065 4.797847 15 H 2.091360 1.823633 2.931427 4.543060 5.132661 16 H 1.072715 3.144270 4.524409 5.106831 4.537894 11 12 13 14 15 11 H 0.000000 12 H 1.828232 0.000000 13 H 2.455445 2.578175 0.000000 14 H 3.355844 4.414158 2.496292 0.000000 15 H 2.828073 4.412397 3.030955 1.800982 0.000000 16 H 1.813883 2.751427 1.802683 3.029865 2.379591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432498 -1.471253 0.231500 2 6 0 1.491103 -0.668575 -0.070920 3 6 0 1.412701 0.736981 -0.106434 4 6 0 0.317037 1.496763 0.201334 5 6 0 -1.641821 0.627518 -0.092734 6 6 0 -1.586336 -0.732622 -0.189421 7 1 0 -0.293722 1.275628 1.025989 8 1 0 0.270854 2.510654 -0.150957 9 1 0 2.250644 1.250275 -0.543412 10 1 0 2.418557 -1.118429 -0.374414 11 1 0 -0.242074 -1.092250 0.937101 12 1 0 0.394208 -2.510162 -0.025761 13 1 0 -1.544437 -1.226884 -1.140141 14 1 0 -1.708806 1.257295 -0.957634 15 1 0 -2.087403 1.045792 0.790355 16 1 0 -2.008916 -1.324786 0.598921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6912784 3.3867576 2.0880651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7365377760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000255 -0.000716 0.001052 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723787. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.537479530 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025742873 0.014155617 0.005732596 2 6 0.003349673 0.000920617 -0.001913701 3 6 0.000942639 -0.004339815 0.003423606 4 6 -0.025579008 0.013239503 0.000711791 5 6 0.039421043 -0.018413927 -0.011527592 6 6 0.029084408 -0.036469319 0.005548200 7 1 -0.017204429 0.014358194 0.009379508 8 1 -0.000841286 0.001730370 0.002656168 9 1 0.004370241 -0.005866605 -0.005012584 10 1 0.005005514 -0.011654430 -0.005914979 11 1 -0.008168708 0.028788097 -0.001005203 12 1 -0.002376946 0.006322137 0.001114781 13 1 -0.001513229 -0.002169196 0.000911003 14 1 0.000889161 0.000274815 -0.003502467 15 1 -0.001510881 -0.001104259 0.000567203 16 1 -0.000125319 0.000228201 -0.001168329 ------------------------------------------------------------------- Cartesian Forces: Max 0.039421043 RMS 0.012789014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026603839 RMS 0.005274313 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03251 0.01263 0.01615 0.01904 0.02054 Eigenvalues --- 0.02267 0.02898 0.03159 0.03971 0.04648 Eigenvalues --- 0.05000 0.05703 0.05931 0.06534 0.08045 Eigenvalues --- 0.08592 0.09291 0.09928 0.10534 0.11123 Eigenvalues --- 0.12149 0.12578 0.13027 0.15800 0.15964 Eigenvalues --- 0.16502 0.18034 0.20508 0.34394 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37234 0.41893 0.51011 0.53242 Eigenvalues --- 0.55585 0.593981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 D26 A37 1 0.36056 0.34780 0.24720 -0.23880 0.23584 D23 D4 A38 D3 A16 1 -0.23463 0.21807 -0.19985 0.19745 -0.19284 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00646 -0.07113 0.00880 -0.03251 2 R2 -0.11468 0.34780 0.00982 0.01263 3 R3 -0.00461 0.01184 0.00676 0.01615 4 R4 0.00006 0.00237 0.00251 0.01904 5 R5 -0.03819 0.09424 0.02329 0.02054 6 R6 0.00030 0.00223 0.04007 0.02267 7 R7 0.00294 -0.08365 0.00032 0.02898 8 R8 0.00036 0.00296 -0.00387 0.03159 9 R9 -0.14503 0.36056 -0.00585 0.03971 10 R10 0.02779 0.00609 -0.00298 0.04648 11 R11 0.00028 -0.00016 0.00094 0.05000 12 R12 0.02816 -0.08443 0.00049 0.05703 13 R13 0.23323 -0.06731 0.00595 0.05931 14 R14 -0.00071 -0.00315 0.00450 0.06534 15 R15 -0.00059 0.00144 -0.00156 0.08045 16 R16 0.23630 -0.06295 -0.00637 0.08592 17 R17 -0.00069 -0.00099 0.01094 0.09291 18 R18 -0.00067 0.00037 -0.00702 0.09928 19 A1 -0.04395 0.04056 0.00940 0.10534 20 A2 0.04944 -0.00028 0.01419 0.11123 21 A3 -0.03214 0.00884 0.00039 0.12149 22 A4 0.17165 -0.18744 0.00426 0.12578 23 A5 0.00628 0.00062 0.00105 0.13027 24 A6 -0.04170 0.02230 0.00043 0.15800 25 A7 0.02061 -0.01210 -0.00059 0.15964 26 A8 -0.00984 0.01336 -0.00139 0.16502 27 A9 -0.01084 -0.00273 0.00082 0.18034 28 A10 0.01833 -0.00666 0.00059 0.20508 29 A11 -0.00956 -0.00746 -0.00296 0.34394 30 A12 -0.00928 0.01366 -0.00026 0.37000 31 A13 -0.03239 0.03584 0.00003 0.37000 32 A14 0.05465 0.00197 -0.00001 0.37001 33 A15 -0.03517 0.01991 -0.00019 0.37002 34 A16 0.18186 -0.19284 0.00019 0.37228 35 A17 -0.01410 -0.00328 -0.00006 0.37230 36 A18 -0.05576 0.02911 -0.00005 0.37231 37 A19 0.01402 -0.03124 -0.00001 0.37234 38 A20 0.04899 -0.04925 -0.00152 0.41893 39 A21 0.05607 -0.04148 -0.00281 0.51011 40 A22 0.06862 -0.05562 -0.00182 0.53242 41 A23 -0.00381 0.01073 0.00043 0.55585 42 A24 -0.04355 0.03101 0.00492 0.59398 43 A25 0.02474 -0.05800 0.000001000.00000 44 A26 -0.00607 0.02145 0.000001000.00000 45 A27 -0.00866 0.01775 0.000001000.00000 46 A28 0.01743 -0.02430 0.000001000.00000 47 A29 0.04272 -0.04736 0.000001000.00000 48 A30 0.05528 -0.04572 0.000001000.00000 49 A31 0.07625 -0.04040 0.000001000.00000 50 A32 -0.01571 0.01658 0.000001000.00000 51 A33 -0.02697 0.02146 0.000001000.00000 52 A34 0.04287 -0.08708 0.000001000.00000 53 A35 -0.02848 0.03075 0.000001000.00000 54 A36 -0.00832 0.01472 0.000001000.00000 55 A37 -0.28329 0.23584 0.000001000.00000 56 A38 0.15021 -0.19985 0.000001000.00000 57 A39 -0.19965 0.24720 0.000001000.00000 58 D1 0.00071 -0.01058 0.000001000.00000 59 D2 0.00222 0.01003 0.000001000.00000 60 D3 -0.20523 0.19745 0.000001000.00000 61 D4 -0.20372 0.21807 0.000001000.00000 62 D5 -0.09356 0.05971 0.000001000.00000 63 D6 -0.09205 0.08033 0.000001000.00000 64 D7 0.01099 -0.00410 0.000001000.00000 65 D8 0.01699 -0.01281 0.000001000.00000 66 D9 0.00955 0.00084 0.000001000.00000 67 D10 0.16883 -0.10236 0.000001000.00000 68 D11 0.17483 -0.11106 0.000001000.00000 69 D12 0.16739 -0.09742 0.000001000.00000 70 D13 0.10122 -0.06234 0.000001000.00000 71 D14 0.10721 -0.07104 0.000001000.00000 72 D15 0.09977 -0.05740 0.000001000.00000 73 D16 -0.03729 -0.00124 0.000001000.00000 74 D17 -0.14368 0.12906 0.000001000.00000 75 D18 0.00110 0.01966 0.000001000.00000 76 D19 0.00615 0.02217 0.000001000.00000 77 D20 -0.00038 0.00016 0.000001000.00000 78 D21 0.00467 0.00266 0.000001000.00000 79 D22 -0.01190 -0.01573 0.000001000.00000 80 D23 0.21462 -0.23463 0.000001000.00000 81 D24 0.09607 -0.07974 0.000001000.00000 82 D25 -0.01697 -0.01990 0.000001000.00000 83 D26 0.20954 -0.23880 0.000001000.00000 84 D27 0.09100 -0.08390 0.000001000.00000 85 D28 0.01498 -0.00393 0.000001000.00000 86 D29 -0.00465 0.01133 0.000001000.00000 87 D30 0.00140 -0.00343 0.000001000.00000 88 D31 -0.12596 0.07383 0.000001000.00000 89 D32 -0.14559 0.08908 0.000001000.00000 90 D33 -0.13954 0.07432 0.000001000.00000 91 D34 -0.08942 0.06076 0.000001000.00000 92 D35 -0.10906 0.07601 0.000001000.00000 93 D36 -0.10300 0.06125 0.000001000.00000 94 D37 -0.00777 0.00050 0.000001000.00000 95 D38 -0.06688 0.07001 0.000001000.00000 96 D39 0.05916 -0.06195 0.000001000.00000 97 D40 0.01051 -0.01291 0.000001000.00000 98 D41 -0.11025 0.13467 0.000001000.00000 99 D42 0.01579 0.00272 0.000001000.00000 100 D43 0.06314 -0.07927 0.000001000.00000 101 D44 0.12479 -0.15734 0.000001000.00000 102 D45 0.00403 -0.00977 0.000001000.00000 103 D46 0.13006 -0.14172 0.000001000.00000 104 D47 -0.06285 0.05665 0.000001000.00000 105 D48 -0.00120 -0.02142 0.000001000.00000 106 D49 -0.12196 0.12615 0.000001000.00000 107 D50 0.00408 -0.00580 0.000001000.00000 108 D51 0.12931 -0.06461 0.000001000.00000 109 D52 0.20336 -0.13890 0.000001000.00000 110 D53 0.17663 -0.09817 0.000001000.00000 RFO step: Lambda0=2.230909574D-03 Lambda=-4.14622403D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.03788121 RMS(Int)= 0.00146884 Iteration 2 RMS(Cart)= 0.00148765 RMS(Int)= 0.00084611 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00084610 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57474 -0.00337 0.00000 -0.00207 -0.00166 2.57309 R2 4.13951 0.01769 0.00000 0.02635 0.02488 4.16438 R3 1.97886 0.00458 0.00000 0.01060 0.01160 1.99047 R4 2.02384 0.00029 0.00000 0.00133 0.00133 2.02517 R5 2.66109 -0.00091 0.00000 -0.00735 -0.00723 2.65386 R6 2.03060 0.00035 0.00000 0.00101 0.00101 2.03160 R7 2.58587 -0.00437 0.00000 -0.00386 -0.00411 2.58176 R8 2.03228 0.00029 0.00000 0.00086 0.00086 2.03314 R9 4.08775 0.01747 0.00000 0.02124 0.01964 4.10739 R10 1.98375 0.00572 0.00000 0.01242 0.01315 1.99690 R11 2.03022 0.00015 0.00000 0.00069 0.00069 2.03091 R12 2.57891 -0.00170 0.00000 -0.00019 -0.00033 2.57858 R13 3.52977 0.02453 0.00000 0.16090 0.16164 3.69141 R14 2.02576 -0.00024 0.00000 -0.00022 -0.00022 2.02554 R15 2.02945 -0.00005 0.00000 -0.00010 -0.00010 2.02935 R16 3.38331 0.02660 0.00000 0.17433 0.17608 3.55939 R17 2.02643 -0.00024 0.00000 -0.00004 -0.00004 2.02639 R18 2.02714 -0.00010 0.00000 -0.00029 -0.00029 2.02685 A1 2.06549 -0.00585 0.00000 -0.04726 -0.04973 2.01576 A2 2.02289 0.00216 0.00000 0.02700 0.03066 2.05355 A3 2.14831 -0.00023 0.00000 -0.01369 -0.01499 2.13332 A4 0.94437 0.00593 0.00000 0.07776 0.07858 1.02294 A5 1.82140 0.00037 0.00000 0.00523 0.00551 1.82692 A6 2.08280 -0.00149 0.00000 -0.01564 -0.01792 2.06488 A7 2.15359 0.00326 0.00000 0.01669 0.01665 2.17025 A8 2.07906 -0.00125 0.00000 -0.00886 -0.00891 2.07015 A9 2.04743 -0.00216 0.00000 -0.00900 -0.00898 2.03846 A10 2.20571 0.00220 0.00000 0.00672 0.00592 2.21163 A11 2.03003 -0.00174 0.00000 -0.00631 -0.00590 2.02413 A12 2.03785 -0.00058 0.00000 -0.00150 -0.00110 2.03675 A13 2.06166 -0.00500 0.00000 -0.04085 -0.04259 2.01907 A14 2.12419 0.00123 0.00000 0.01169 0.01312 2.13731 A15 2.07678 0.00062 0.00000 -0.00450 -0.00517 2.07161 A16 1.04174 0.00473 0.00000 0.07191 0.07251 1.11425 A17 1.87101 -0.00073 0.00000 -0.00633 -0.00689 1.86412 A18 2.01683 -0.00082 0.00000 -0.00851 -0.00905 2.00778 A19 1.95338 -0.00022 0.00000 0.00763 0.00743 1.96080 A20 1.50093 0.00052 0.00000 0.00688 0.00733 1.50826 A21 1.67843 -0.00045 0.00000 -0.00626 -0.00662 1.67181 A22 1.93789 -0.00056 0.00000 0.00540 0.00520 1.94310 A23 2.13046 0.00013 0.00000 -0.00047 -0.00085 2.12961 A24 2.05251 -0.00055 0.00000 -0.00454 -0.00415 2.04836 A25 1.90126 0.00013 0.00000 0.00711 0.00685 1.90811 A26 1.23642 0.00018 0.00000 -0.00828 -0.00761 1.22881 A27 1.99183 0.00058 0.00000 0.00105 0.00104 1.99287 A28 1.93898 -0.00114 0.00000 -0.00231 -0.00230 1.93668 A29 1.54973 0.00123 0.00000 0.01312 0.01396 1.56368 A30 1.60651 -0.00038 0.00000 -0.00278 -0.00354 1.60297 A31 1.75803 0.00003 0.00000 0.00862 0.00922 1.76726 A32 2.12208 -0.00039 0.00000 -0.00081 -0.00137 2.12071 A33 2.07384 0.00016 0.00000 -0.00324 -0.00281 2.07104 A34 2.02186 0.00033 0.00000 0.01299 0.01219 2.03406 A35 1.28959 -0.00072 0.00000 -0.01927 -0.01883 1.27076 A36 1.99600 0.00042 0.00000 0.00069 0.00072 1.99672 A37 2.67057 -0.00157 0.00000 -0.04228 -0.04233 2.62824 A38 4.63660 0.00382 0.00000 0.06815 0.06780 4.70440 A39 1.70359 -0.00525 0.00000 -0.08320 -0.08260 1.62099 D1 0.47342 0.00930 0.00000 0.08005 0.07938 0.55280 D2 -2.58131 0.01138 0.00000 0.09689 0.09578 -2.48553 D3 -0.59838 0.00315 0.00000 -0.00776 -0.00638 -0.60476 D4 2.63008 0.00523 0.00000 0.00908 0.01002 2.64009 D5 2.80270 0.00142 0.00000 0.00431 0.00559 2.80828 D6 -0.25203 0.00350 0.00000 0.02115 0.02198 -0.23005 D7 -0.52458 -0.00695 0.00000 -0.06423 -0.06286 -0.58744 D8 1.63265 -0.00709 0.00000 -0.05976 -0.05859 1.57407 D9 -2.65497 -0.00662 0.00000 -0.05866 -0.05743 -2.71240 D10 1.27041 0.00177 0.00000 0.03016 0.02974 1.30014 D11 -2.85554 0.00164 0.00000 0.03463 0.03401 -2.82154 D12 -0.85998 0.00210 0.00000 0.03573 0.03516 -0.82482 D13 -2.98749 -0.00073 0.00000 0.00193 0.00262 -2.98487 D14 -0.83026 -0.00086 0.00000 0.00640 0.00689 -0.82337 D15 1.16531 -0.00040 0.00000 0.00750 0.00804 1.17335 D16 1.87554 -0.00704 0.00000 -0.05430 -0.05259 1.82295 D17 -1.51522 -0.00521 0.00000 -0.06591 -0.06399 -1.57921 D18 0.05067 -0.00084 0.00000 -0.00787 -0.00781 0.04286 D19 -2.93688 0.00019 0.00000 0.00102 0.00077 -2.93611 D20 3.10686 -0.00284 0.00000 -0.02445 -0.02396 3.08290 D21 0.11931 -0.00182 0.00000 -0.01556 -0.01538 0.10393 D22 -0.48903 -0.00823 0.00000 -0.06923 -0.06905 -0.55808 D23 0.73219 -0.00433 0.00000 0.00394 0.00312 0.73532 D24 -2.80693 -0.00152 0.00000 -0.00189 -0.00222 -2.80914 D25 2.49791 -0.00935 0.00000 -0.07852 -0.07805 2.41986 D26 -2.56405 -0.00545 0.00000 -0.00534 -0.00588 -2.56993 D27 0.18002 -0.00263 0.00000 -0.01118 -0.01122 0.16880 D28 0.31524 0.00613 0.00000 0.05728 0.05629 0.37153 D29 -1.83256 0.00580 0.00000 0.05344 0.05259 -1.77997 D30 2.46337 0.00516 0.00000 0.05161 0.05075 2.51412 D31 -1.64301 0.00098 0.00000 0.00193 0.00225 -1.64076 D32 2.49238 0.00065 0.00000 -0.00191 -0.00144 2.49094 D33 0.50513 0.00001 0.00000 -0.00374 -0.00329 0.50184 D34 2.72022 0.00100 0.00000 0.00023 0.00004 2.72026 D35 0.57242 0.00067 0.00000 -0.00361 -0.00365 0.56877 D36 -1.41483 0.00003 0.00000 -0.00544 -0.00549 -1.42033 D37 0.11746 0.00022 0.00000 0.00352 0.00390 0.12136 D38 -1.66562 -0.00035 0.00000 -0.01128 -0.01171 -1.67733 D39 1.94709 -0.00094 0.00000 -0.00330 -0.00361 1.94349 D40 0.05117 0.00073 0.00000 0.01147 0.01153 0.06270 D41 -2.21066 0.00052 0.00000 -0.01427 -0.01351 -2.22417 D42 1.40206 -0.00007 0.00000 -0.00629 -0.00541 1.39665 D43 1.85229 0.00079 0.00000 0.01748 0.01815 1.87044 D44 2.33104 0.00043 0.00000 0.02842 0.02758 2.35862 D45 0.06921 0.00022 0.00000 0.00268 0.00254 0.07175 D46 -2.60126 -0.00036 0.00000 0.01066 0.01064 -2.59062 D47 -1.80137 0.00130 0.00000 0.00903 0.00980 -1.79156 D48 -1.32262 0.00093 0.00000 0.01997 0.01923 -1.30339 D49 2.69874 0.00072 0.00000 -0.00578 -0.00581 2.69293 D50 0.02827 0.00014 0.00000 0.00220 0.00229 0.03056 D51 -2.00535 0.00214 0.00000 0.02557 0.02541 -1.97994 D52 0.31883 0.00190 0.00000 0.04103 0.04054 0.35936 D53 2.23354 0.00203 0.00000 0.03215 0.03177 2.26530 Item Value Threshold Converged? Maximum Force 0.026604 0.000450 NO RMS Force 0.005274 0.000300 NO Maximum Displacement 0.189710 0.001800 NO RMS Displacement 0.038505 0.001200 NO Predicted change in Energy=-1.708272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504549 0.923680 -0.642784 2 6 0 -1.720127 0.312635 -0.697539 3 6 0 -2.225788 -0.536417 0.300284 4 6 0 -1.625539 -0.850694 1.486649 5 6 0 0.547047 -0.907830 1.457125 6 6 0 1.070798 -0.191841 0.420314 7 1 0 -1.132438 -0.129650 2.081280 8 1 0 -1.952336 -1.728423 2.013712 9 1 0 -3.104277 -1.099852 0.038857 10 1 0 -2.302576 0.404700 -1.596466 11 1 0 -0.155005 1.233291 0.301367 12 1 0 -0.020027 1.311700 -1.516378 13 1 0 1.348986 -0.662863 -0.501978 14 1 0 0.451464 -1.974783 1.419942 15 1 0 0.679235 -0.512213 2.446691 16 1 0 1.610221 0.709271 0.638044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361619 0.000000 3 C 2.446206 1.404362 0.000000 4 C 2.989901 2.476481 1.366210 0.000000 5 C 2.978238 3.357408 3.027349 2.173538 0.000000 6 C 2.203698 3.048501 3.316718 2.973448 1.364527 7 H 2.987353 2.874514 2.129042 1.056712 1.953409 8 H 4.023271 3.401577 2.105110 1.074709 2.688880 9 H 3.364209 2.110277 1.075893 2.084429 3.921801 10 H 2.100417 1.075078 2.118787 3.397056 4.378071 11 H 1.053310 2.072445 2.723969 2.812536 2.532401 12 H 1.071675 2.135174 3.403113 4.033830 3.753613 13 H 2.443877 3.226344 3.665873 3.582976 2.131009 14 H 3.683734 3.798924 3.238860 2.362619 1.071871 15 H 3.606659 4.040235 3.612036 2.519570 1.073884 16 H 2.481682 3.610031 4.047318 3.691038 2.101487 6 7 8 9 10 6 C 0.000000 7 H 2.759878 0.000000 8 H 3.746911 1.798019 0.000000 9 H 4.289667 3.000155 2.371101 0.000000 10 H 3.975288 3.896225 4.207882 2.362347 0.000000 11 H 1.883546 2.445624 3.864489 3.769705 2.983353 12 H 2.683526 4.032133 5.043580 4.212711 2.457456 13 H 1.072321 3.621465 4.285189 4.507218 3.958724 14 H 2.135817 2.520046 2.488275 3.913591 4.727092 15 H 2.088579 1.887336 2.931177 4.523046 5.106764 16 H 1.072561 3.210747 4.530632 5.085119 4.516169 11 12 13 14 15 11 H 0.000000 12 H 1.824436 0.000000 13 H 2.550050 2.608084 0.000000 14 H 3.451197 4.432297 2.494085 0.000000 15 H 2.888798 4.418319 3.027526 1.801445 0.000000 16 H 1.871890 2.768062 1.802955 3.026256 2.372754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434197 -1.481794 0.271493 2 6 0 1.465544 -0.670611 -0.092253 3 6 0 1.397108 0.731702 -0.124946 4 6 0 0.331483 1.506146 0.237284 5 6 0 -1.628573 0.632608 -0.108226 6 6 0 -1.580255 -0.727459 -0.207304 7 1 0 -0.247962 1.306677 1.098153 8 1 0 0.286549 2.520018 -0.116331 9 1 0 2.213881 1.232034 -0.614941 10 1 0 2.366986 -1.120714 -0.467221 11 1 0 -0.216225 -1.137651 1.025137 12 1 0 0.404383 -2.520607 0.009831 13 1 0 -1.529561 -1.218564 -1.159206 14 1 0 -1.683184 1.263798 -0.972821 15 1 0 -2.088244 1.047562 0.769124 16 1 0 -2.023647 -1.316105 0.571981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6063591 3.4192935 2.1027599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4505177488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000270 -0.001044 0.001804 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723830. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554547846 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015440125 0.010480690 0.010292158 2 6 0.000567779 0.001679193 -0.002562095 3 6 -0.001262830 -0.003397124 0.001666394 4 6 -0.015296213 0.012769289 0.004183464 5 6 0.029957865 -0.016563567 -0.008312685 6 6 0.022402820 -0.028953445 0.000429897 7 1 -0.014617294 0.011035757 0.005036802 8 1 -0.001042316 0.001770959 0.002537076 9 1 0.004440313 -0.005197864 -0.004110813 10 1 0.005333248 -0.010250526 -0.004719580 11 1 -0.008416763 0.023062792 -0.001703347 12 1 -0.002433949 0.005763050 0.000836561 13 1 -0.001771979 -0.001932618 0.000730477 14 1 0.000492281 0.000264532 -0.003587308 15 1 -0.002299910 -0.001226179 0.000761088 16 1 -0.000612926 0.000695060 -0.001478089 ------------------------------------------------------------------- Cartesian Forces: Max 0.029957865 RMS 0.009940451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021801858 RMS 0.004216020 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02954 0.01298 0.01619 0.01941 0.02023 Eigenvalues --- 0.02196 0.03096 0.03427 0.04056 0.04773 Eigenvalues --- 0.04959 0.05725 0.05929 0.06650 0.08048 Eigenvalues --- 0.08623 0.09228 0.09901 0.10469 0.10925 Eigenvalues --- 0.11721 0.12299 0.12656 0.15748 0.15949 Eigenvalues --- 0.16329 0.17811 0.20365 0.34300 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37234 0.41890 0.50982 0.53510 Eigenvalues --- 0.56025 0.600891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 A39 1 0.36630 0.35741 -0.24371 -0.23962 0.23907 A37 D4 D3 A16 A38 1 0.23250 0.22252 0.19979 -0.19339 -0.19160 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00841 -0.07292 0.00639 -0.02954 2 R2 -0.12417 0.35741 0.01010 0.01298 3 R3 -0.00148 0.01267 0.00691 0.01619 4 R4 0.00008 0.00229 0.00684 0.01941 5 R5 -0.03695 0.09598 0.03057 0.02023 6 R6 0.00023 0.00240 0.02313 0.02196 7 R7 0.00138 -0.08551 -0.00109 0.03096 8 R8 0.00027 0.00322 -0.00045 0.03427 9 R9 -0.15602 0.36630 -0.00177 0.04056 10 R10 0.02834 0.00789 -0.00199 0.04773 11 R11 0.00021 -0.00016 0.00083 0.04959 12 R12 0.02782 -0.08614 -0.00004 0.05725 13 R13 0.22889 -0.06506 0.00362 0.05929 14 R14 -0.00072 -0.00313 -0.00156 0.06650 15 R15 -0.00063 0.00145 -0.00115 0.08048 16 R16 0.23722 -0.06306 -0.00468 0.08623 17 R17 -0.00070 -0.00079 0.00631 0.09228 18 R18 -0.00069 0.00028 -0.00229 0.09901 19 A1 -0.04773 0.04001 0.00339 0.10469 20 A2 0.06091 -0.00391 0.01095 0.10925 21 A3 -0.03817 0.01095 0.00258 0.11721 22 A4 0.17418 -0.18938 -0.00236 0.12299 23 A5 0.00859 0.00100 0.00136 0.12656 24 A6 -0.04878 0.02638 0.00051 0.15748 25 A7 0.02467 -0.01260 -0.00030 0.15949 26 A8 -0.01207 0.01395 -0.00100 0.16329 27 A9 -0.01253 -0.00326 0.00059 0.17811 28 A10 0.01776 -0.00649 0.00032 0.20365 29 A11 -0.00921 -0.00829 -0.00219 0.34300 30 A12 -0.00882 0.01431 -0.00023 0.37000 31 A13 -0.03384 0.03600 0.00001 0.37000 32 A14 0.05725 0.00002 0.00002 0.37001 33 A15 -0.03776 0.02187 -0.00011 0.37002 34 A16 0.18244 -0.19339 0.00003 0.37228 35 A17 -0.01757 -0.00189 -0.00007 0.37230 36 A18 -0.05625 0.03050 -0.00001 0.37231 37 A19 0.01613 -0.03238 0.00006 0.37234 38 A20 0.05112 -0.05529 -0.00022 0.41890 39 A21 0.05261 -0.03790 -0.00090 0.50982 40 A22 0.06854 -0.05469 0.00032 0.53510 41 A23 -0.00628 0.01124 0.00097 0.56025 42 A24 -0.04299 0.03226 0.00104 0.60089 43 A25 0.02292 -0.05686 0.000001000.00000 44 A26 -0.00220 0.01602 0.000001000.00000 45 A27 -0.00826 0.01892 0.000001000.00000 46 A28 0.01955 -0.02509 0.000001000.00000 47 A29 0.04661 -0.05413 0.000001000.00000 48 A30 0.05148 -0.04287 0.000001000.00000 49 A31 0.08151 -0.04144 0.000001000.00000 50 A32 -0.01811 0.01710 0.000001000.00000 51 A33 -0.02665 0.02339 0.000001000.00000 52 A34 0.03683 -0.08287 0.000001000.00000 53 A35 -0.02643 0.02419 0.000001000.00000 54 A36 -0.00820 0.01537 0.000001000.00000 55 A37 -0.28013 0.23250 0.000001000.00000 56 A38 0.14366 -0.19160 0.000001000.00000 57 A39 -0.19530 0.23907 0.000001000.00000 58 D1 -0.00398 -0.00761 0.000001000.00000 59 D2 -0.00407 0.01512 0.000001000.00000 60 D3 -0.20744 0.19979 0.000001000.00000 61 D4 -0.20752 0.22252 0.000001000.00000 62 D5 -0.09050 0.05455 0.000001000.00000 63 D6 -0.09059 0.07728 0.000001000.00000 64 D7 0.01645 -0.00783 0.000001000.00000 65 D8 0.02268 -0.01998 0.000001000.00000 66 D9 0.01632 -0.00662 0.000001000.00000 67 D10 0.16589 -0.08916 0.000001000.00000 68 D11 0.17212 -0.10130 0.000001000.00000 69 D12 0.16576 -0.08795 0.000001000.00000 70 D13 0.10573 -0.06067 0.000001000.00000 71 D14 0.11195 -0.07282 0.000001000.00000 72 D15 0.10560 -0.05947 0.000001000.00000 73 D16 -0.02210 -0.02146 0.000001000.00000 74 D17 -0.13353 0.11573 0.000001000.00000 75 D18 0.00052 0.02150 0.000001000.00000 76 D19 0.00371 0.02373 0.000001000.00000 77 D20 0.00058 0.00010 0.000001000.00000 78 D21 0.00377 0.00232 0.000001000.00000 79 D22 -0.00759 -0.02116 0.000001000.00000 80 D23 0.21684 -0.23962 0.000001000.00000 81 D24 0.09686 -0.08077 0.000001000.00000 82 D25 -0.01081 -0.02525 0.000001000.00000 83 D26 0.21362 -0.24371 0.000001000.00000 84 D27 0.09364 -0.08487 0.000001000.00000 85 D28 0.01095 -0.00146 0.000001000.00000 86 D29 -0.00833 0.01742 0.000001000.00000 87 D30 -0.00304 0.00210 0.000001000.00000 88 D31 -0.12050 0.06788 0.000001000.00000 89 D32 -0.13977 0.08675 0.000001000.00000 90 D33 -0.13448 0.07143 0.000001000.00000 91 D34 -0.09042 0.06023 0.000001000.00000 92 D35 -0.10969 0.07911 0.000001000.00000 93 D36 -0.10440 0.06379 0.000001000.00000 94 D37 -0.00704 0.00084 0.000001000.00000 95 D38 -0.07148 0.07949 0.000001000.00000 96 D39 0.05647 -0.05724 0.000001000.00000 97 D40 0.01008 -0.01046 0.000001000.00000 98 D41 -0.10808 0.13428 0.000001000.00000 99 D42 0.01987 -0.00245 0.000001000.00000 100 D43 0.06718 -0.08767 0.000001000.00000 101 D44 0.12089 -0.15376 0.000001000.00000 102 D45 0.00274 -0.00902 0.000001000.00000 103 D46 0.13069 -0.14575 0.000001000.00000 104 D47 -0.05922 0.05208 0.000001000.00000 105 D48 -0.00551 -0.01402 0.000001000.00000 106 D49 -0.12366 0.13073 0.000001000.00000 107 D50 0.00429 -0.00600 0.000001000.00000 108 D51 0.12629 -0.05390 0.000001000.00000 109 D52 0.20212 -0.13051 0.000001000.00000 110 D53 0.17608 -0.09025 0.000001000.00000 RFO step: Lambda0=1.323107986D-03 Lambda=-3.31628951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.03925561 RMS(Int)= 0.00136176 Iteration 2 RMS(Cart)= 0.00148793 RMS(Int)= 0.00078894 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00078894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57309 -0.00152 0.00000 -0.00043 -0.00006 2.57303 R2 4.16438 0.01138 0.00000 0.01422 0.01305 4.17743 R3 1.99047 0.00156 0.00000 0.00717 0.00810 1.99857 R4 2.02517 0.00030 0.00000 0.00167 0.00167 2.02684 R5 2.65386 -0.00097 0.00000 -0.00691 -0.00679 2.64707 R6 2.03160 0.00018 0.00000 0.00070 0.00070 2.03231 R7 2.58176 -0.00199 0.00000 -0.00147 -0.00168 2.58008 R8 2.03314 0.00010 0.00000 0.00043 0.00043 2.03357 R9 4.10739 0.01181 0.00000 0.01371 0.01243 4.11982 R10 1.99690 0.00210 0.00000 0.00815 0.00877 2.00566 R11 2.03091 0.00011 0.00000 0.00069 0.00069 2.03159 R12 2.57858 -0.00030 0.00000 0.00106 0.00091 2.57949 R13 3.69141 0.01946 0.00000 0.15803 0.15848 3.84988 R14 2.02554 -0.00018 0.00000 -0.00029 -0.00029 2.02525 R15 2.02935 -0.00003 0.00000 -0.00007 -0.00007 2.02927 R16 3.55939 0.02180 0.00000 0.17697 0.17830 3.73768 R17 2.02639 -0.00024 0.00000 -0.00033 -0.00033 2.02607 R18 2.02685 -0.00002 0.00000 -0.00009 -0.00009 2.02676 A1 2.01576 -0.00502 0.00000 -0.04783 -0.05030 1.96546 A2 2.05355 0.00235 0.00000 0.03027 0.03342 2.08697 A3 2.13332 -0.00067 0.00000 -0.01705 -0.01814 2.11518 A4 1.02294 0.00598 0.00000 0.08292 0.08371 1.10665 A5 1.82692 0.00012 0.00000 0.00402 0.00418 1.83109 A6 2.06488 -0.00145 0.00000 -0.01691 -0.01895 2.04593 A7 2.17025 0.00222 0.00000 0.01256 0.01227 2.18252 A8 2.07015 -0.00103 0.00000 -0.00812 -0.00806 2.06209 A9 2.03846 -0.00134 0.00000 -0.00592 -0.00578 2.03268 A10 2.21163 0.00117 0.00000 0.00180 0.00085 2.21249 A11 2.02413 -0.00097 0.00000 -0.00311 -0.00265 2.02148 A12 2.03675 -0.00032 0.00000 0.00010 0.00057 2.03732 A13 2.01907 -0.00445 0.00000 -0.04205 -0.04386 1.97521 A14 2.13731 0.00111 0.00000 0.01161 0.01287 2.15018 A15 2.07161 0.00024 0.00000 -0.00604 -0.00671 2.06491 A16 1.11425 0.00453 0.00000 0.07302 0.07367 1.18791 A17 1.86412 -0.00077 0.00000 -0.00840 -0.00892 1.85520 A18 2.00778 -0.00054 0.00000 -0.00698 -0.00738 2.00040 A19 1.96080 -0.00020 0.00000 0.00560 0.00524 1.96604 A20 1.50826 0.00059 0.00000 0.00774 0.00828 1.51654 A21 1.67181 -0.00100 0.00000 -0.01059 -0.01093 1.66088 A22 1.94310 -0.00074 0.00000 -0.00046 -0.00069 1.94240 A23 2.12961 0.00011 0.00000 0.00034 0.00000 2.12960 A24 2.04836 -0.00018 0.00000 -0.00263 -0.00223 2.04614 A25 1.90811 0.00006 0.00000 0.00813 0.00793 1.91604 A26 1.22881 0.00015 0.00000 -0.00774 -0.00709 1.22172 A27 1.99287 0.00042 0.00000 0.00087 0.00087 1.99374 A28 1.93668 -0.00092 0.00000 -0.00306 -0.00310 1.93358 A29 1.56368 0.00118 0.00000 0.01371 0.01455 1.57823 A30 1.60297 -0.00083 0.00000 -0.00643 -0.00721 1.59576 A31 1.76726 -0.00007 0.00000 0.00504 0.00549 1.77274 A32 2.12071 -0.00013 0.00000 0.00129 0.00080 2.12151 A33 2.07104 0.00008 0.00000 -0.00401 -0.00362 2.06742 A34 2.03406 0.00012 0.00000 0.01129 0.01054 2.04460 A35 1.27076 -0.00070 0.00000 -0.01788 -0.01733 1.25343 A36 1.99672 0.00035 0.00000 0.00099 0.00103 1.99775 A37 2.62824 -0.00049 0.00000 -0.03226 -0.03222 2.59602 A38 4.70440 0.00356 0.00000 0.06922 0.06902 4.77342 A39 1.62099 -0.00506 0.00000 -0.08535 -0.08458 1.53641 D1 0.55280 0.00838 0.00000 0.08201 0.08132 0.63412 D2 -2.48553 0.01019 0.00000 0.10005 0.09900 -2.38653 D3 -0.60476 0.00255 0.00000 -0.00609 -0.00490 -0.60967 D4 2.64009 0.00436 0.00000 0.01195 0.01278 2.65287 D5 2.80828 0.00179 0.00000 0.01178 0.01300 2.82128 D6 -0.23005 0.00360 0.00000 0.02982 0.03068 -0.19936 D7 -0.58744 -0.00621 0.00000 -0.06498 -0.06372 -0.65116 D8 1.57407 -0.00604 0.00000 -0.05807 -0.05695 1.51712 D9 -2.71240 -0.00566 0.00000 -0.05668 -0.05555 -2.76795 D10 1.30014 0.00087 0.00000 0.01989 0.01947 1.31961 D11 -2.82154 0.00104 0.00000 0.02681 0.02625 -2.79529 D12 -0.82482 0.00142 0.00000 0.02819 0.02764 -0.79718 D13 -2.98487 -0.00084 0.00000 -0.00132 -0.00067 -2.98554 D14 -0.82337 -0.00067 0.00000 0.00560 0.00611 -0.81726 D15 1.17335 -0.00029 0.00000 0.00698 0.00751 1.18086 D16 1.82295 -0.00505 0.00000 -0.04210 -0.04027 1.78268 D17 -1.57921 -0.00423 0.00000 -0.05966 -0.05776 -1.63697 D18 0.04286 -0.00074 0.00000 -0.00713 -0.00702 0.03584 D19 -2.93611 0.00019 0.00000 0.00211 0.00200 -2.93411 D20 3.08290 -0.00251 0.00000 -0.02502 -0.02459 3.05832 D21 0.10393 -0.00158 0.00000 -0.01577 -0.01556 0.08837 D22 -0.55808 -0.00738 0.00000 -0.07256 -0.07227 -0.63035 D23 0.73532 -0.00380 0.00000 -0.00129 -0.00194 0.73338 D24 -2.80914 -0.00157 0.00000 -0.00710 -0.00733 -2.81647 D25 2.41986 -0.00837 0.00000 -0.08213 -0.08162 2.33824 D26 -2.56993 -0.00479 0.00000 -0.01086 -0.01129 -2.58122 D27 0.16880 -0.00256 0.00000 -0.01666 -0.01669 0.15211 D28 0.37153 0.00553 0.00000 0.05993 0.05900 0.43052 D29 -1.77997 0.00519 0.00000 0.05498 0.05415 -1.72582 D30 2.51412 0.00469 0.00000 0.05321 0.05239 2.56651 D31 -1.64076 0.00149 0.00000 0.01136 0.01158 -1.62918 D32 2.49094 0.00115 0.00000 0.00640 0.00673 2.49767 D33 0.50184 0.00065 0.00000 0.00464 0.00497 0.50681 D34 2.72026 0.00113 0.00000 0.00539 0.00530 2.72556 D35 0.56877 0.00079 0.00000 0.00043 0.00045 0.56922 D36 -1.42033 0.00029 0.00000 -0.00133 -0.00131 -1.42164 D37 0.12136 0.00024 0.00000 0.00314 0.00351 0.12488 D38 -1.67733 -0.00055 0.00000 -0.01302 -0.01347 -1.69080 D39 1.94349 -0.00137 0.00000 -0.00913 -0.00949 1.93399 D40 0.06270 0.00079 0.00000 0.01035 0.01034 0.07304 D41 -2.22417 0.00078 0.00000 -0.01165 -0.01086 -2.23503 D42 1.39665 -0.00005 0.00000 -0.00776 -0.00689 1.38976 D43 1.87044 0.00091 0.00000 0.01731 0.01799 1.88843 D44 2.35862 0.00013 0.00000 0.02315 0.02221 2.38083 D45 0.07175 0.00012 0.00000 0.00115 0.00101 0.07276 D46 -2.59062 -0.00070 0.00000 0.00504 0.00498 -2.58564 D47 -1.79156 0.00178 0.00000 0.01449 0.01530 -1.77626 D48 -1.30339 0.00100 0.00000 0.02033 0.01952 -1.28386 D49 2.69293 0.00099 0.00000 -0.00168 -0.00168 2.69125 D50 0.03056 0.00017 0.00000 0.00221 0.00230 0.03286 D51 -1.97994 0.00134 0.00000 0.01775 0.01770 -1.96224 D52 0.35936 0.00120 0.00000 0.03254 0.03198 0.39134 D53 2.26530 0.00128 0.00000 0.02439 0.02405 2.28935 Item Value Threshold Converged? Maximum Force 0.021802 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.182122 0.001800 NO RMS Displacement 0.039900 0.001200 NO Predicted change in Energy=-1.406173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510036 0.963686 -0.616283 2 6 0 -1.696367 0.299355 -0.688410 3 6 0 -2.206055 -0.547001 0.304592 4 6 0 -1.637193 -0.822116 1.514882 5 6 0 0.538866 -0.928799 1.435547 6 6 0 1.062697 -0.212887 0.398088 7 1 0 -1.181449 -0.082328 2.124370 8 1 0 -1.963137 -1.699490 2.043801 9 1 0 -3.051383 -1.148640 0.019134 10 1 0 -2.242559 0.335357 -1.614137 11 1 0 -0.172620 1.329666 0.316839 12 1 0 -0.037911 1.354615 -1.496426 13 1 0 1.323473 -0.680237 -0.530934 14 1 0 0.426830 -1.993743 1.391692 15 1 0 0.690711 -0.541993 2.425733 16 1 0 1.621221 0.675264 0.620631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361587 0.000000 3 C 2.450850 1.400769 0.000000 4 C 3.000239 2.472993 1.365319 0.000000 5 C 2.981896 3.319009 2.993229 2.180116 0.000000 6 C 2.210603 3.009203 3.287114 2.984592 1.365009 7 H 3.009339 2.884884 2.139470 1.061351 2.037271 8 H 4.034856 3.395810 2.100498 1.075072 2.687742 9 H 3.365133 2.105558 1.076120 2.084182 3.865804 10 H 2.095744 1.075450 2.112205 3.390719 4.316826 11 H 1.057596 2.096156 2.767108 2.865388 2.618851 12 H 1.072557 2.125309 3.400096 4.045223 3.760733 13 H 2.464047 3.178653 3.629521 3.601532 2.131770 14 H 3.695412 3.754076 3.194829 2.376568 1.071719 15 H 3.600379 4.012966 3.590337 2.515403 1.073845 16 H 2.481008 3.586264 4.030119 3.695821 2.099666 6 7 8 9 10 6 C 0.000000 7 H 2.834305 0.000000 8 H 3.751537 1.797983 0.000000 9 H 4.236141 3.010929 2.363682 0.000000 10 H 3.908240 3.908562 4.195140 2.350323 0.000000 11 H 1.977898 2.505720 3.919711 3.810237 3.000328 12 H 2.693990 4.059883 5.056408 4.200502 2.431710 13 H 1.072149 3.699023 4.297667 4.434111 3.862816 14 H 2.136123 2.603245 2.494749 3.833547 4.646004 15 H 2.087589 1.951177 2.920373 4.490323 5.068961 16 H 1.072514 3.269577 4.529072 5.051896 4.476441 11 12 13 14 15 11 H 0.000000 12 H 1.818433 0.000000 13 H 2.645133 2.631761 0.000000 14 H 3.543966 4.446201 2.495147 0.000000 15 H 2.948878 4.417165 3.026778 1.801791 0.000000 16 H 1.933493 2.774197 1.803369 3.024021 2.367691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431861 -1.487750 0.312748 2 6 0 1.436286 -0.674258 -0.115365 3 6 0 1.380327 0.725054 -0.146142 4 6 0 0.346536 1.511042 0.275275 5 6 0 -1.611597 0.639576 -0.123681 6 6 0 -1.570552 -0.721043 -0.225088 7 1 0 -0.195630 1.328084 1.169170 8 1 0 0.302038 2.526277 -0.075579 9 1 0 2.168939 1.213826 -0.691327 10 1 0 2.301543 -1.129273 -0.563567 11 1 0 -0.186596 -1.176976 1.112398 12 1 0 0.409028 -2.527433 0.050231 13 1 0 -1.511406 -1.211192 -1.176801 14 1 0 -1.652704 1.272739 -0.987392 15 1 0 -2.081111 1.053401 0.748929 16 1 0 -2.031264 -1.305175 0.547454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5303974 3.4625939 2.1264546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3894533427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000248 -0.001460 0.002361 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.568580973 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007211517 0.007266837 0.011354740 2 6 -0.001836995 0.002001771 -0.002602411 3 6 -0.002566825 -0.002246185 0.000213609 4 6 -0.007921403 0.010831295 0.005780276 5 6 0.021517009 -0.014822926 -0.005037992 6 6 0.016719718 -0.021271005 -0.003241419 7 1 -0.011688497 0.009022164 0.001742276 8 1 -0.001061396 0.001822217 0.002527665 9 1 0.004304174 -0.004476393 -0.003214990 10 1 0.005297513 -0.008658526 -0.003526267 11 1 -0.008670093 0.017508605 -0.000970067 12 1 -0.002189261 0.005055092 0.000738044 13 1 -0.001880081 -0.001891294 0.000685173 14 1 0.000390981 0.000252114 -0.003638507 15 1 -0.002500733 -0.001329858 0.000896423 16 1 -0.000702594 0.000936091 -0.001706554 ------------------------------------------------------------------- Cartesian Forces: Max 0.021517009 RMS 0.007593318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017181113 RMS 0.003339804 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02702 0.01318 0.01622 0.01938 0.01997 Eigenvalues --- 0.02190 0.03308 0.03730 0.04128 0.04895 Eigenvalues --- 0.04956 0.05759 0.05938 0.06792 0.08034 Eigenvalues --- 0.08624 0.09122 0.09855 0.10196 0.10797 Eigenvalues --- 0.11427 0.11926 0.12431 0.15682 0.15929 Eigenvalues --- 0.16212 0.17601 0.20199 0.34193 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37234 0.41858 0.50881 0.53675 Eigenvalues --- 0.56524 0.606591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 A39 1 0.36996 0.36408 -0.24855 -0.24500 0.23034 A37 D4 D3 A16 A4 1 0.22914 0.22564 0.20148 -0.19482 -0.19078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01026 -0.07439 0.00429 -0.02702 2 R2 -0.13160 0.36408 0.01052 0.01318 3 R3 0.00119 0.01314 0.00685 0.01622 4 R4 0.00008 0.00227 0.02602 0.01938 5 R5 -0.03586 0.09723 -0.01389 0.01997 6 R6 0.00016 0.00254 0.00919 0.02190 7 R7 0.00016 -0.08708 -0.00155 0.03308 8 R8 0.00018 0.00339 0.00123 0.03730 9 R9 -0.16517 0.36996 0.00041 0.04128 10 R10 0.02838 0.00928 -0.00021 0.04895 11 R11 0.00015 -0.00015 -0.00106 0.04956 12 R12 0.02755 -0.08746 -0.00043 0.05759 13 R13 0.22321 -0.06284 0.00188 0.05938 14 R14 -0.00073 -0.00310 -0.00006 0.06792 15 R15 -0.00066 0.00143 -0.00075 0.08034 16 R16 0.23552 -0.06084 -0.00319 0.08624 17 R17 -0.00071 -0.00066 0.00312 0.09122 18 R18 -0.00070 0.00015 0.00005 0.09855 19 A1 -0.05073 0.03924 -0.00036 0.10196 20 A2 0.06994 -0.00551 0.00678 0.10797 21 A3 -0.04327 0.01260 0.00281 0.11427 22 A4 0.17576 -0.19078 -0.00145 0.11926 23 A5 0.00995 0.00227 0.00082 0.12431 24 A6 -0.05494 0.02944 0.00044 0.15682 25 A7 0.02846 -0.01253 -0.00005 0.15929 26 A8 -0.01414 0.01412 0.00051 0.16212 27 A9 -0.01402 -0.00395 0.00039 0.17601 28 A10 0.01761 -0.00648 0.00017 0.20199 29 A11 -0.00905 -0.00890 -0.00192 0.34193 30 A12 -0.00861 0.01497 -0.00021 0.37000 31 A13 -0.03477 0.03564 -0.00001 0.37000 32 A14 0.05954 -0.00165 0.00002 0.37001 33 A15 -0.04029 0.02383 -0.00003 0.37002 34 A16 0.18302 -0.19482 -0.00007 0.37228 35 A17 -0.02146 0.00019 -0.00007 0.37230 36 A18 -0.05675 0.03203 0.00001 0.37231 37 A19 0.01759 -0.03296 0.00008 0.37234 38 A20 0.05332 -0.06135 0.00059 0.41858 39 A21 0.04953 -0.03461 0.00009 0.50881 40 A22 0.06832 -0.05329 0.00201 0.53675 41 A23 -0.00838 0.01163 0.00095 0.56524 42 A24 -0.04216 0.03329 -0.00074 0.60659 43 A25 0.02161 -0.05665 0.000001000.00000 44 A26 0.00123 0.01092 0.000001000.00000 45 A27 -0.00779 0.01966 0.000001000.00000 46 A28 0.02199 -0.02557 0.000001000.00000 47 A29 0.05003 -0.06050 0.000001000.00000 48 A30 0.04763 -0.03999 0.000001000.00000 49 A31 0.08596 -0.04125 0.000001000.00000 50 A32 -0.02021 0.01731 0.000001000.00000 51 A33 -0.02621 0.02515 0.000001000.00000 52 A34 0.03115 -0.07921 0.000001000.00000 53 A35 -0.02372 0.01722 0.000001000.00000 54 A36 -0.00804 0.01581 0.000001000.00000 55 A37 -0.27741 0.22914 0.000001000.00000 56 A38 0.13843 -0.18570 0.000001000.00000 57 A39 -0.18969 0.23034 0.000001000.00000 58 D1 -0.00869 -0.00628 0.000001000.00000 59 D2 -0.01056 0.01787 0.000001000.00000 60 D3 -0.20947 0.20148 0.000001000.00000 61 D4 -0.21134 0.22564 0.000001000.00000 62 D5 -0.08702 0.04965 0.000001000.00000 63 D6 -0.08889 0.07380 0.000001000.00000 64 D7 0.02174 -0.00989 0.000001000.00000 65 D8 0.02856 -0.02573 0.000001000.00000 66 D9 0.02299 -0.01256 0.000001000.00000 67 D10 0.16266 -0.07650 0.000001000.00000 68 D11 0.16948 -0.09234 0.000001000.00000 69 D12 0.16391 -0.07917 0.000001000.00000 70 D13 0.10983 -0.05862 0.000001000.00000 71 D14 0.11666 -0.07446 0.000001000.00000 72 D15 0.11109 -0.06129 0.000001000.00000 73 D16 -0.00577 -0.04040 0.000001000.00000 74 D17 -0.12259 0.10303 0.000001000.00000 75 D18 0.00022 0.02339 0.000001000.00000 76 D19 0.00170 0.02485 0.000001000.00000 77 D20 0.00199 0.00075 0.000001000.00000 78 D21 0.00347 0.00221 0.000001000.00000 79 D22 -0.00372 -0.02509 0.000001000.00000 80 D23 0.21950 -0.24500 0.000001000.00000 81 D24 0.09736 -0.08122 0.000001000.00000 82 D25 -0.00523 -0.02864 0.000001000.00000 83 D26 0.21800 -0.24855 0.000001000.00000 84 D27 0.09585 -0.08477 0.000001000.00000 85 D28 0.00701 -0.00027 0.000001000.00000 86 D29 -0.01223 0.02237 0.000001000.00000 87 D30 -0.00745 0.00654 0.000001000.00000 88 D31 -0.11663 0.06242 0.000001000.00000 89 D32 -0.13587 0.08506 0.000001000.00000 90 D33 -0.13108 0.06923 0.000001000.00000 91 D34 -0.09121 0.05904 0.000001000.00000 92 D35 -0.11045 0.08167 0.000001000.00000 93 D36 -0.10567 0.06585 0.000001000.00000 94 D37 -0.00620 0.00114 0.000001000.00000 95 D38 -0.07592 0.08860 0.000001000.00000 96 D39 0.05403 -0.05240 0.000001000.00000 97 D40 0.00928 -0.00773 0.000001000.00000 98 D41 -0.10599 0.13377 0.000001000.00000 99 D42 0.02395 -0.00723 0.000001000.00000 100 D43 0.07118 -0.09594 0.000001000.00000 101 D44 0.11673 -0.14998 0.000001000.00000 102 D45 0.00145 -0.00848 0.000001000.00000 103 D46 0.13140 -0.14948 0.000001000.00000 104 D47 -0.05579 0.04764 0.000001000.00000 105 D48 -0.01024 -0.00640 0.000001000.00000 106 D49 -0.12552 0.13510 0.000001000.00000 107 D50 0.00443 -0.00590 0.000001000.00000 108 D51 0.12354 -0.04451 0.000001000.00000 109 D52 0.20024 -0.12216 0.000001000.00000 110 D53 0.17552 -0.08309 0.000001000.00000 RFO step: Lambda0=6.651675957D-04 Lambda=-2.57225178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.04080890 RMS(Int)= 0.00128064 Iteration 2 RMS(Cart)= 0.00149402 RMS(Int)= 0.00070310 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00070310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57303 -0.00006 0.00000 0.00099 0.00128 2.57430 R2 4.17743 0.00666 0.00000 0.00503 0.00424 4.18167 R3 1.99857 0.00007 0.00000 0.00529 0.00615 2.00472 R4 2.02684 0.00027 0.00000 0.00191 0.00191 2.02874 R5 2.64707 -0.00128 0.00000 -0.00651 -0.00643 2.64064 R6 2.03231 0.00006 0.00000 0.00043 0.00043 2.03274 R7 2.58008 -0.00029 0.00000 0.00022 0.00005 2.58012 R8 2.03357 -0.00003 0.00000 0.00011 0.00011 2.03368 R9 4.11982 0.00752 0.00000 0.00804 0.00707 4.12689 R10 2.00566 0.00015 0.00000 0.00536 0.00595 2.01161 R11 2.03159 0.00008 0.00000 0.00066 0.00066 2.03226 R12 2.57949 0.00096 0.00000 0.00219 0.00208 2.58157 R13 3.84988 0.01491 0.00000 0.15601 0.15623 4.00611 R14 2.02525 -0.00014 0.00000 -0.00040 -0.00040 2.02486 R15 2.02927 -0.00001 0.00000 0.00003 0.00003 2.02931 R16 3.73768 0.01718 0.00000 0.17792 0.17877 3.91645 R17 2.02607 -0.00023 0.00000 -0.00057 -0.00057 2.02550 R18 2.02676 0.00006 0.00000 0.00022 0.00022 2.02698 A1 1.96546 -0.00411 0.00000 -0.04725 -0.04967 1.91579 A2 2.08697 0.00208 0.00000 0.03008 0.03256 2.11953 A3 2.11518 -0.00077 0.00000 -0.01841 -0.01929 2.09589 A4 1.10665 0.00567 0.00000 0.08677 0.08750 1.19415 A5 1.83109 -0.00018 0.00000 0.00168 0.00174 1.83284 A6 2.04593 -0.00127 0.00000 -0.01700 -0.01868 2.02725 A7 2.18252 0.00125 0.00000 0.00685 0.00626 2.18878 A8 2.06209 -0.00075 0.00000 -0.00648 -0.00629 2.05580 A9 2.03268 -0.00065 0.00000 -0.00231 -0.00205 2.03063 A10 2.21249 0.00043 0.00000 -0.00365 -0.00474 2.20775 A11 2.02148 -0.00037 0.00000 0.00038 0.00089 2.02237 A12 2.03732 -0.00017 0.00000 0.00181 0.00235 2.03967 A13 1.97521 -0.00374 0.00000 -0.04216 -0.04407 1.93114 A14 2.15018 0.00082 0.00000 0.00970 0.01078 2.16096 A15 2.06491 0.00005 0.00000 -0.00639 -0.00705 2.05786 A16 1.18791 0.00418 0.00000 0.07450 0.07517 1.26308 A17 1.85520 -0.00086 0.00000 -0.01110 -0.01146 1.84374 A18 2.00040 -0.00030 0.00000 -0.00553 -0.00579 1.99461 A19 1.96604 -0.00036 0.00000 0.00244 0.00192 1.96796 A20 1.51654 0.00073 0.00000 0.00982 0.01047 1.52701 A21 1.66088 -0.00116 0.00000 -0.01416 -0.01448 1.64640 A22 1.94240 -0.00107 0.00000 -0.00831 -0.00856 1.93384 A23 2.12960 0.00010 0.00000 0.00098 0.00070 2.13030 A24 2.04614 -0.00001 0.00000 -0.00113 -0.00078 2.04536 A25 1.91604 0.00028 0.00000 0.01122 0.01103 1.92707 A26 1.22172 0.00017 0.00000 -0.00629 -0.00564 1.21608 A27 1.99374 0.00033 0.00000 0.00102 0.00103 1.99477 A28 1.93358 -0.00076 0.00000 -0.00416 -0.00433 1.92925 A29 1.57823 0.00106 0.00000 0.01425 0.01510 1.59333 A30 1.59576 -0.00096 0.00000 -0.00930 -0.01004 1.58571 A31 1.77274 -0.00034 0.00000 0.00006 0.00032 1.77307 A32 2.12151 0.00008 0.00000 0.00306 0.00268 2.12419 A33 2.06742 -0.00005 0.00000 -0.00469 -0.00438 2.06304 A34 2.04460 0.00012 0.00000 0.01023 0.00958 2.05418 A35 1.25343 -0.00052 0.00000 -0.01470 -0.01409 1.23935 A36 1.99775 0.00030 0.00000 0.00138 0.00142 1.99918 A37 2.59602 0.00039 0.00000 -0.02016 -0.02006 2.57596 A38 4.77342 0.00341 0.00000 0.07173 0.07158 4.84501 A39 1.53641 -0.00473 0.00000 -0.08595 -0.08506 1.45135 D1 0.63412 0.00722 0.00000 0.08291 0.08220 0.71632 D2 -2.38653 0.00878 0.00000 0.10296 0.10205 -2.28448 D3 -0.60967 0.00192 0.00000 -0.00495 -0.00410 -0.61377 D4 2.65287 0.00348 0.00000 0.01511 0.01575 2.66862 D5 2.82128 0.00197 0.00000 0.01913 0.02011 2.84139 D6 -0.19936 0.00353 0.00000 0.03919 0.03996 -0.15940 D7 -0.65116 -0.00530 0.00000 -0.06494 -0.06388 -0.71504 D8 1.51712 -0.00492 0.00000 -0.05606 -0.05505 1.46207 D9 -2.76795 -0.00461 0.00000 -0.05442 -0.05345 -2.82140 D10 1.31961 -0.00005 0.00000 0.00771 0.00730 1.32690 D11 -2.79529 0.00033 0.00000 0.01659 0.01612 -2.77917 D12 -0.79718 0.00065 0.00000 0.01822 0.01772 -0.77946 D13 -2.98554 -0.00098 0.00000 -0.00563 -0.00510 -2.99065 D14 -0.81726 -0.00060 0.00000 0.00325 0.00372 -0.81354 D15 1.18086 -0.00028 0.00000 0.00488 0.00532 1.18618 D16 1.78268 -0.00312 0.00000 -0.02808 -0.02638 1.75631 D17 -1.63697 -0.00311 0.00000 -0.05185 -0.05022 -1.68719 D18 0.03584 -0.00061 0.00000 -0.00582 -0.00570 0.03014 D19 -2.93411 0.00024 0.00000 0.00440 0.00443 -2.92967 D20 3.05832 -0.00216 0.00000 -0.02585 -0.02557 3.03274 D21 0.08837 -0.00131 0.00000 -0.01563 -0.01544 0.07293 D22 -0.63035 -0.00636 0.00000 -0.07590 -0.07548 -0.70583 D23 0.73338 -0.00313 0.00000 -0.00560 -0.00603 0.72735 D24 -2.81647 -0.00156 0.00000 -0.01343 -0.01349 -2.82997 D25 2.33824 -0.00724 0.00000 -0.08634 -0.08584 2.25240 D26 -2.58122 -0.00401 0.00000 -0.01603 -0.01639 -2.59761 D27 0.15211 -0.00244 0.00000 -0.02386 -0.02385 0.12826 D28 0.43052 0.00487 0.00000 0.06370 0.06289 0.49341 D29 -1.72582 0.00449 0.00000 0.05754 0.05677 -1.66905 D30 2.56651 0.00408 0.00000 0.05551 0.05477 2.62128 D31 -1.62918 0.00197 0.00000 0.02312 0.02328 -1.60590 D32 2.49767 0.00159 0.00000 0.01696 0.01716 2.51483 D33 0.50681 0.00118 0.00000 0.01493 0.01516 0.52197 D34 2.72556 0.00135 0.00000 0.01355 0.01359 2.73915 D35 0.56922 0.00097 0.00000 0.00739 0.00747 0.57669 D36 -1.42164 0.00056 0.00000 0.00536 0.00547 -1.41616 D37 0.12488 0.00016 0.00000 0.00153 0.00183 0.12671 D38 -1.69080 -0.00070 0.00000 -0.01555 -0.01603 -1.70683 D39 1.93399 -0.00156 0.00000 -0.01527 -0.01571 1.91828 D40 0.07304 0.00066 0.00000 0.00768 0.00763 0.08067 D41 -2.23503 0.00077 0.00000 -0.00966 -0.00885 -2.24388 D42 1.38976 -0.00010 0.00000 -0.00937 -0.00853 1.38123 D43 1.88843 0.00091 0.00000 0.01659 0.01725 1.90568 D44 2.38083 -0.00006 0.00000 0.01684 0.01586 2.39669 D45 0.07276 0.00005 0.00000 -0.00049 -0.00062 0.07214 D46 -2.58564 -0.00082 0.00000 -0.00021 -0.00030 -2.58593 D47 -1.77626 0.00191 0.00000 0.01872 0.01955 -1.75671 D48 -1.28386 0.00094 0.00000 0.01897 0.01816 -1.26570 D49 2.69125 0.00105 0.00000 0.00164 0.00168 2.69293 D50 0.03286 0.00018 0.00000 0.00192 0.00200 0.03486 D51 -1.96224 0.00051 0.00000 0.00865 0.00870 -1.95355 D52 0.39134 0.00040 0.00000 0.02109 0.02051 0.41186 D53 2.28935 0.00050 0.00000 0.01457 0.01429 2.30365 Item Value Threshold Converged? Maximum Force 0.017181 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.167459 0.001800 NO RMS Displacement 0.041474 0.001200 NO Predicted change in Energy=-1.138791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515618 1.000202 -0.583931 2 6 0 -1.671265 0.285279 -0.679455 3 6 0 -2.185042 -0.558928 0.308459 4 6 0 -1.645219 -0.788873 1.541292 5 6 0 0.528691 -0.951865 1.411779 6 6 0 1.051412 -0.234755 0.373141 7 1 0 -1.227563 -0.027173 2.156542 8 1 0 -1.969964 -1.662388 2.077992 9 1 0 -2.992281 -1.201948 0.003423 10 1 0 -2.172121 0.266491 -1.631231 11 1 0 -0.198178 1.418281 0.337942 12 1 0 -0.054576 1.398520 -1.467857 13 1 0 1.294517 -0.695510 -0.563588 14 1 0 0.398888 -2.014269 1.360967 15 1 0 0.697517 -0.574334 2.402814 16 1 0 1.625891 0.641982 0.600829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362262 0.000000 3 C 2.452391 1.397364 0.000000 4 C 2.998893 2.467021 1.365343 0.000000 5 C 2.980605 3.277742 2.955683 2.183855 0.000000 6 C 2.212846 2.965023 3.253291 2.990558 1.366109 7 H 3.012069 2.887452 2.148242 1.064498 2.119943 8 H 4.036130 3.389121 2.096457 1.075424 2.681783 9 H 3.365755 2.103152 1.076176 2.085725 3.800428 10 H 2.092647 1.075680 2.108051 3.384718 4.247197 11 H 1.060853 2.118673 2.803187 2.900604 2.701677 12 H 1.073565 2.115317 3.394965 4.045961 3.762554 13 H 2.480412 3.125897 3.589770 3.616805 2.134077 14 H 3.702160 3.706315 3.146822 2.390081 1.071509 15 H 3.587688 3.981261 3.563104 2.505326 1.073863 16 H 2.473467 3.554940 4.006355 3.692151 2.098056 6 7 8 9 10 6 C 0.000000 7 H 2.901265 0.000000 8 H 3.751448 1.797570 0.000000 9 H 4.174159 3.021630 2.358172 0.000000 10 H 3.828827 3.914799 4.185663 2.345435 0.000000 11 H 2.072497 2.540921 3.956959 3.845064 3.016739 12 H 2.698160 4.067526 5.060723 4.190132 2.406694 13 H 1.071847 3.769174 4.309250 4.353689 3.752716 14 H 2.137348 2.688278 2.499881 3.742034 4.556884 15 H 2.088092 2.016424 2.899107 4.445850 5.021486 16 H 1.072631 3.318164 4.519104 5.008441 4.421310 11 12 13 14 15 11 H 0.000000 12 H 1.811608 0.000000 13 H 2.740257 2.650040 0.000000 14 H 3.631180 4.455895 2.499037 0.000000 15 H 3.006074 4.409069 3.028306 1.802231 0.000000 16 H 1.999745 2.770520 1.804040 3.023080 2.363991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427056 -1.487955 0.354642 2 6 0 1.404807 -0.679006 -0.140700 3 6 0 1.362422 0.717398 -0.170462 4 6 0 0.362231 1.509974 0.314926 5 6 0 -1.592281 0.648039 -0.139135 6 6 0 -1.558287 -0.713782 -0.241812 7 1 0 -0.135915 1.335669 1.239385 8 1 0 0.316380 2.528568 -0.026979 9 1 0 2.114571 1.197348 -0.772189 10 1 0 2.223082 -1.143004 -0.662447 11 1 0 -0.150837 -1.204871 1.198035 12 1 0 0.408371 -2.529815 0.096340 13 1 0 -1.491582 -1.205605 -1.191821 14 1 0 -1.619427 1.282921 -1.001875 15 1 0 -2.067721 1.062899 0.729789 16 1 0 -2.032614 -1.292117 0.527004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4675262 3.5121472 2.1590579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5366704966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000193 -0.002056 0.002753 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579938974 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856194 0.004591760 0.009919486 2 6 -0.003825169 0.001892035 -0.002260624 3 6 -0.003250209 -0.001003310 -0.001027564 4 6 -0.002772240 0.007916077 0.006176944 5 6 0.014046329 -0.012906953 -0.001839898 6 6 0.011932912 -0.013561691 -0.005350214 7 1 -0.008656580 0.007684396 -0.000781108 8 1 -0.000930468 0.001889982 0.002578471 9 1 0.003971497 -0.003676343 -0.002366838 10 1 0.004876736 -0.006935490 -0.002374136 11 1 -0.008737660 0.012171523 0.000401369 12 1 -0.001677518 0.004248665 0.000819457 13 1 -0.001904046 -0.001987650 0.000704952 14 1 0.000459219 0.000218404 -0.003651496 15 1 -0.002218195 -0.001484225 0.000959026 16 1 -0.000458416 0.000942821 -0.001907827 ------------------------------------------------------------------- Cartesian Forces: Max 0.014046329 RMS 0.005637689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012722253 RMS 0.002585948 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02481 0.01313 0.01624 0.01866 0.02031 Eigenvalues --- 0.02217 0.03518 0.04052 0.04227 0.04870 Eigenvalues --- 0.05119 0.05809 0.05966 0.06953 0.07994 Eigenvalues --- 0.08586 0.08937 0.09709 0.09840 0.10749 Eigenvalues --- 0.11203 0.11621 0.12266 0.15610 0.15903 Eigenvalues --- 0.16136 0.17424 0.20008 0.34077 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37229 0.37230 Eigenvalues --- 0.37231 0.37234 0.41795 0.50739 0.53759 Eigenvalues --- 0.57015 0.610851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 D4 1 0.37137 0.36797 -0.25326 -0.25067 0.22814 A37 A39 D3 A16 A4 1 0.22639 0.22140 0.20304 -0.19657 -0.19176 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01192 -0.07553 0.00262 -0.02481 2 R2 -0.13613 0.36797 0.01098 0.01313 3 R3 0.00357 0.01336 0.00647 0.01624 4 R4 0.00007 0.00232 0.02215 0.01866 5 R5 -0.03497 0.09805 -0.00436 0.02031 6 R6 0.00010 0.00267 -0.00269 0.02217 7 R7 -0.00078 -0.08844 -0.00169 0.03518 8 R8 0.00011 0.00352 0.00214 0.04052 9 R9 -0.17196 0.37137 0.00080 0.04227 10 R10 0.02822 0.01026 0.00023 0.04870 11 R11 0.00010 -0.00012 -0.00035 0.05119 12 R12 0.02740 -0.08840 -0.00052 0.05809 13 R13 0.21738 -0.06018 0.00074 0.05966 14 R14 -0.00073 -0.00310 0.00039 0.06953 15 R15 -0.00069 0.00140 -0.00048 0.07994 16 R16 0.23227 -0.05648 0.00198 0.08586 17 R17 -0.00073 -0.00059 0.00128 0.08937 18 R18 -0.00071 0.00004 0.00113 0.09709 19 A1 -0.05332 0.03818 -0.00003 0.09840 20 A2 0.07626 -0.00496 0.00327 0.10749 21 A3 -0.04736 0.01388 0.00158 0.11203 22 A4 0.17663 -0.19176 0.00106 0.11621 23 A5 0.01039 0.00421 0.00016 0.12266 24 A6 -0.05996 0.03152 0.00023 0.15610 25 A7 0.03200 -0.01207 0.00012 0.15903 26 A8 -0.01605 0.01391 0.00004 0.16136 27 A9 -0.01536 -0.00468 -0.00025 0.17424 28 A10 0.01793 -0.00669 0.00013 0.20008 29 A11 -0.00909 -0.00919 -0.00195 0.34077 30 A12 -0.00867 0.01560 -0.00018 0.37000 31 A13 -0.03543 0.03476 -0.00002 0.37000 32 A14 0.06161 -0.00301 0.00003 0.37001 33 A15 -0.04278 0.02584 0.00003 0.37002 34 A16 0.18381 -0.19657 -0.00016 0.37229 35 A17 -0.02571 0.00251 -0.00005 0.37230 36 A18 -0.05746 0.03384 0.00005 0.37231 37 A19 0.01834 -0.03301 0.00006 0.37234 38 A20 0.05556 -0.06719 0.00115 0.41795 39 A21 0.04689 -0.03165 0.00066 0.50739 40 A22 0.06796 -0.05182 0.00329 0.53759 41 A23 -0.01001 0.01186 0.00090 0.57015 42 A24 -0.04114 0.03406 -0.00118 0.61085 43 A25 0.02073 -0.05689 0.000001000.00000 44 A26 0.00415 0.00622 0.000001000.00000 45 A27 -0.00731 0.02004 0.000001000.00000 46 A28 0.02462 -0.02560 0.000001000.00000 47 A29 0.05285 -0.06627 0.000001000.00000 48 A30 0.04389 -0.03729 0.000001000.00000 49 A31 0.08954 -0.04022 0.000001000.00000 50 A32 -0.02189 0.01724 0.000001000.00000 51 A33 -0.02569 0.02656 0.000001000.00000 52 A34 0.02617 -0.07610 0.000001000.00000 53 A35 -0.02073 0.01021 0.000001000.00000 54 A36 -0.00786 0.01612 0.000001000.00000 55 A37 -0.27542 0.22639 0.000001000.00000 56 A38 0.13456 -0.18119 0.000001000.00000 57 A39 -0.18331 0.22140 0.000001000.00000 58 D1 -0.01263 -0.00607 0.000001000.00000 59 D2 -0.01633 0.01904 0.000001000.00000 60 D3 -0.21118 0.20304 0.000001000.00000 61 D4 -0.21488 0.22814 0.000001000.00000 62 D5 -0.08333 0.04516 0.000001000.00000 63 D6 -0.08702 0.07026 0.000001000.00000 64 D7 0.02627 -0.01095 0.000001000.00000 65 D8 0.03405 -0.03049 0.000001000.00000 66 D9 0.02899 -0.01731 0.000001000.00000 67 D10 0.15927 -0.06504 0.000001000.00000 68 D11 0.16705 -0.08458 0.000001000.00000 69 D12 0.16198 -0.07140 0.000001000.00000 70 D13 0.11326 -0.05636 0.000001000.00000 71 D14 0.12104 -0.07590 0.000001000.00000 72 D15 0.11597 -0.06272 0.000001000.00000 73 D16 0.01047 -0.05755 0.000001000.00000 74 D17 -0.11170 0.09177 0.000001000.00000 75 D18 -0.00005 0.02547 0.000001000.00000 76 D19 0.00001 0.02576 0.000001000.00000 77 D20 0.00348 0.00205 0.000001000.00000 78 D21 0.00354 0.00234 0.000001000.00000 79 D22 -0.00092 -0.02824 0.000001000.00000 80 D23 0.22216 -0.25067 0.000001000.00000 81 D24 0.09751 -0.08131 0.000001000.00000 82 D25 -0.00097 -0.03083 0.000001000.00000 83 D26 0.22210 -0.25326 0.000001000.00000 84 D27 0.09746 -0.08389 0.000001000.00000 85 D28 0.00362 0.00024 0.000001000.00000 86 D29 -0.01592 0.02663 0.000001000.00000 87 D30 -0.01145 0.01034 0.000001000.00000 88 D31 -0.11418 0.05792 0.000001000.00000 89 D32 -0.13372 0.08431 0.000001000.00000 90 D33 -0.12925 0.06803 0.000001000.00000 91 D34 -0.09166 0.05741 0.000001000.00000 92 D35 -0.11121 0.08380 0.000001000.00000 93 D36 -0.10674 0.06752 0.000001000.00000 94 D37 -0.00532 0.00159 0.000001000.00000 95 D38 -0.08009 0.09711 0.000001000.00000 96 D39 0.05182 -0.04755 0.000001000.00000 97 D40 0.00848 -0.00503 0.000001000.00000 98 D41 -0.10390 0.13284 0.000001000.00000 99 D42 0.02801 -0.01182 0.000001000.00000 100 D43 0.07501 -0.10360 0.000001000.00000 101 D44 0.11262 -0.14594 0.000001000.00000 102 D45 0.00024 -0.00807 0.000001000.00000 103 D46 0.13215 -0.15273 0.000001000.00000 104 D47 -0.05264 0.04365 0.000001000.00000 105 D48 -0.01503 0.00131 0.000001000.00000 106 D49 -0.12741 0.13918 0.000001000.00000 107 D50 0.00450 -0.00548 0.000001000.00000 108 D51 0.12114 -0.03687 0.000001000.00000 109 D52 0.19794 -0.11424 0.000001000.00000 110 D53 0.17492 -0.07699 0.000001000.00000 RFO step: Lambda0=2.736251559D-04 Lambda=-1.89982834D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.04264734 RMS(Int)= 0.00125548 Iteration 2 RMS(Cart)= 0.00152094 RMS(Int)= 0.00061338 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00061338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57430 0.00112 0.00000 0.00260 0.00277 2.57707 R2 4.18167 0.00327 0.00000 -0.00220 -0.00259 4.17908 R3 2.00472 -0.00043 0.00000 0.00461 0.00543 2.01015 R4 2.02874 0.00018 0.00000 0.00193 0.00193 2.03067 R5 2.64064 -0.00168 0.00000 -0.00629 -0.00630 2.63433 R6 2.03274 -0.00005 0.00000 0.00011 0.00011 2.03286 R7 2.58012 0.00098 0.00000 0.00193 0.00176 2.58188 R8 2.03368 -0.00011 0.00000 -0.00021 -0.00021 2.03347 R9 4.12689 0.00434 0.00000 0.00325 0.00259 4.12948 R10 2.01161 -0.00067 0.00000 0.00381 0.00443 2.01604 R11 2.03226 0.00003 0.00000 0.00057 0.00057 2.03283 R12 2.58157 0.00207 0.00000 0.00347 0.00346 2.58504 R13 4.00611 0.01082 0.00000 0.15457 0.15459 4.16071 R14 2.02486 -0.00010 0.00000 -0.00047 -0.00047 2.02439 R15 2.02931 0.00001 0.00000 0.00016 0.00016 2.02947 R16 3.91645 0.01272 0.00000 0.17696 0.17732 4.09378 R17 2.02550 -0.00019 0.00000 -0.00074 -0.00074 2.02476 R18 2.02698 0.00012 0.00000 0.00058 0.00058 2.02756 A1 1.91579 -0.00308 0.00000 -0.04505 -0.04735 1.86843 A2 2.11953 0.00144 0.00000 0.02570 0.02743 2.14696 A3 2.09589 -0.00060 0.00000 -0.01743 -0.01812 2.07778 A4 1.19415 0.00497 0.00000 0.08960 0.09024 1.28439 A5 1.83284 -0.00049 0.00000 -0.00166 -0.00161 1.83122 A6 2.02725 -0.00096 0.00000 -0.01586 -0.01715 2.01010 A7 2.18878 0.00038 0.00000 -0.00045 -0.00135 2.18743 A8 2.05580 -0.00041 0.00000 -0.00381 -0.00349 2.05231 A9 2.03063 -0.00011 0.00000 0.00167 0.00203 2.03266 A10 2.20775 -0.00007 0.00000 -0.00975 -0.01098 2.19677 A11 2.02237 0.00004 0.00000 0.00405 0.00458 2.02695 A12 2.03967 -0.00009 0.00000 0.00383 0.00442 2.04408 A13 1.93114 -0.00287 0.00000 -0.04105 -0.04304 1.88810 A14 2.16096 0.00041 0.00000 0.00559 0.00647 2.16743 A15 2.05786 0.00001 0.00000 -0.00526 -0.00589 2.05196 A16 1.26308 0.00362 0.00000 0.07645 0.07712 1.34020 A17 1.84374 -0.00091 0.00000 -0.01388 -0.01395 1.82980 A18 1.99461 -0.00009 0.00000 -0.00430 -0.00444 1.99017 A19 1.96796 -0.00059 0.00000 -0.00167 -0.00237 1.96558 A20 1.52701 0.00090 0.00000 0.01328 0.01406 1.54107 A21 1.64640 -0.00106 0.00000 -0.01695 -0.01726 1.62913 A22 1.93384 -0.00144 0.00000 -0.01805 -0.01828 1.91557 A23 2.13030 0.00009 0.00000 0.00111 0.00092 2.13122 A24 2.04536 0.00003 0.00000 0.00019 0.00042 2.04578 A25 1.92707 0.00064 0.00000 0.01650 0.01623 1.94330 A26 1.21608 0.00026 0.00000 -0.00355 -0.00286 1.21322 A27 1.99477 0.00028 0.00000 0.00129 0.00133 1.99610 A28 1.92925 -0.00064 0.00000 -0.00563 -0.00602 1.92323 A29 1.59333 0.00089 0.00000 0.01469 0.01556 1.60889 A30 1.58571 -0.00085 0.00000 -0.01083 -0.01146 1.57425 A31 1.77307 -0.00064 0.00000 -0.00588 -0.00578 1.76728 A32 2.12419 0.00021 0.00000 0.00392 0.00370 2.12789 A33 2.06304 -0.00018 0.00000 -0.00473 -0.00453 2.05851 A34 2.05418 0.00021 0.00000 0.00993 0.00938 2.06356 A35 1.23935 -0.00020 0.00000 -0.00951 -0.00887 1.23048 A36 1.99918 0.00025 0.00000 0.00164 0.00168 2.00085 A37 2.57596 0.00111 0.00000 -0.00628 -0.00615 2.56981 A38 4.84501 0.00317 0.00000 0.07545 0.07524 4.92024 A39 1.45135 -0.00416 0.00000 -0.08557 -0.08460 1.36675 D1 0.71632 0.00585 0.00000 0.08241 0.08170 0.79802 D2 -2.28448 0.00718 0.00000 0.10504 0.10432 -2.18015 D3 -0.61377 0.00127 0.00000 -0.00571 -0.00531 -0.61908 D4 2.66862 0.00260 0.00000 0.01692 0.01732 2.68594 D5 2.84139 0.00192 0.00000 0.02575 0.02632 2.86771 D6 -0.15940 0.00325 0.00000 0.04839 0.04894 -0.11046 D7 -0.71504 -0.00425 0.00000 -0.06343 -0.06263 -0.77767 D8 1.46207 -0.00378 0.00000 -0.05379 -0.05294 1.40913 D9 -2.82140 -0.00353 0.00000 -0.05209 -0.05132 -2.87272 D10 1.32690 -0.00087 0.00000 -0.00548 -0.00587 1.32104 D11 -2.77917 -0.00039 0.00000 0.00417 0.00382 -2.77535 D12 -0.77946 -0.00014 0.00000 0.00586 0.00544 -0.77402 D13 -2.99065 -0.00113 0.00000 -0.01086 -0.01052 -3.00116 D14 -0.81354 -0.00065 0.00000 -0.00121 -0.00083 -0.81437 D15 1.18618 -0.00040 0.00000 0.00049 0.00079 1.18697 D16 1.75631 -0.00141 0.00000 -0.01268 -0.01140 1.74491 D17 -1.68719 -0.00199 0.00000 -0.04362 -0.04246 -1.72966 D18 0.03014 -0.00048 0.00000 -0.00448 -0.00438 0.02576 D19 -2.92967 0.00032 0.00000 0.00758 0.00778 -2.92190 D20 3.03274 -0.00182 0.00000 -0.02722 -0.02717 3.00557 D21 0.07293 -0.00101 0.00000 -0.01516 -0.01501 0.05792 D22 -0.70583 -0.00516 0.00000 -0.07848 -0.07790 -0.78372 D23 0.72735 -0.00237 0.00000 -0.00788 -0.00808 0.71926 D24 -2.82997 -0.00147 0.00000 -0.02032 -0.02015 -2.85011 D25 2.25240 -0.00596 0.00000 -0.09065 -0.09017 2.16223 D26 -2.59761 -0.00317 0.00000 -0.02005 -0.02035 -2.61797 D27 0.12826 -0.00227 0.00000 -0.03248 -0.03242 0.09584 D28 0.49341 0.00412 0.00000 0.06889 0.06826 0.56167 D29 -1.66905 0.00373 0.00000 0.06172 0.06106 -1.60799 D30 2.62128 0.00338 0.00000 0.05935 0.05875 2.68003 D31 -1.60590 0.00235 0.00000 0.03761 0.03775 -1.56815 D32 2.51483 0.00196 0.00000 0.03045 0.03054 2.54537 D33 0.52197 0.00160 0.00000 0.02807 0.02824 0.55021 D34 2.73915 0.00160 0.00000 0.02537 0.02555 2.76470 D35 0.57669 0.00120 0.00000 0.01820 0.01834 0.59504 D36 -1.41616 0.00085 0.00000 0.01583 0.01604 -1.40012 D37 0.12671 0.00000 0.00000 -0.00211 -0.00191 0.12480 D38 -1.70683 -0.00080 0.00000 -0.01920 -0.01974 -1.72657 D39 1.91828 -0.00155 0.00000 -0.02151 -0.02207 1.89621 D40 0.08067 0.00042 0.00000 0.00322 0.00318 0.08385 D41 -2.24388 0.00060 0.00000 -0.00852 -0.00769 -2.25156 D42 1.38123 -0.00014 0.00000 -0.01083 -0.01002 1.37121 D43 1.90568 0.00080 0.00000 0.01464 0.01528 1.92096 D44 2.39669 -0.00018 0.00000 0.00929 0.00831 2.40501 D45 0.07214 0.00000 0.00000 -0.00245 -0.00255 0.06959 D46 -2.58593 -0.00075 0.00000 -0.00476 -0.00489 -2.59082 D47 -1.75671 0.00174 0.00000 0.02056 0.02141 -1.73531 D48 -1.26570 0.00075 0.00000 0.01521 0.01444 -1.25126 D49 2.69293 0.00093 0.00000 0.00347 0.00357 2.69651 D50 0.03486 0.00019 0.00000 0.00117 0.00124 0.03610 D51 -1.95355 -0.00027 0.00000 -0.00115 -0.00103 -1.95458 D52 0.41186 -0.00041 0.00000 0.00693 0.00640 0.41826 D53 2.30365 -0.00025 0.00000 0.00278 0.00259 2.30623 Item Value Threshold Converged? Maximum Force 0.012722 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.148924 0.001800 NO RMS Displacement 0.043332 0.001200 NO Predicted change in Energy=-8.915842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522044 1.031656 -0.546309 2 6 0 -1.646252 0.269998 -0.671947 3 6 0 -2.163513 -0.572096 0.311229 4 6 0 -1.648936 -0.750324 1.564284 5 6 0 0.517095 -0.977648 1.385851 6 6 0 1.037898 -0.256883 0.346366 7 1 0 -1.269898 0.038498 2.174399 8 1 0 -1.972095 -1.614849 2.116871 9 1 0 -2.928088 -1.259035 -0.007301 10 1 0 -2.093314 0.198825 -1.647799 11 1 0 -0.235435 1.495599 0.366995 12 1 0 -0.069059 1.442948 -1.429698 13 1 0 1.263889 -0.708120 -0.598796 14 1 0 0.368907 -2.036945 1.326453 15 1 0 0.700525 -0.610857 2.378414 16 1 0 1.625408 0.609945 0.580109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363727 0.000000 3 C 2.449859 1.394029 0.000000 4 C 2.983277 2.458006 1.366273 0.000000 5 C 2.974955 3.235927 2.916324 2.185224 0.000000 6 C 2.211475 2.918771 3.217083 2.990967 1.367942 7 H 2.991304 2.880437 2.154710 1.066841 2.201750 8 H 4.024819 3.381764 2.093877 1.075727 2.671420 9 H 3.365537 2.103045 1.076067 2.089233 3.726840 10 H 2.091835 1.075741 2.106428 3.378733 4.171493 11 H 1.063725 2.138200 2.827712 2.911298 2.778727 12 H 1.074585 2.106546 3.387915 4.033656 3.759013 13 H 2.493819 3.070991 3.548764 3.628394 2.137561 14 H 3.703693 3.657383 3.096710 2.404921 1.071260 15 H 3.570228 3.948160 3.532346 2.490427 1.073948 16 H 2.461343 3.519512 3.978120 3.679709 2.097147 6 7 8 9 10 6 C 0.000000 7 H 2.958863 0.000000 8 H 3.746841 1.797205 0.000000 9 H 4.105902 3.031996 2.356403 0.000000 10 H 3.740167 3.913172 4.180533 2.348071 0.000000 11 H 2.166333 2.541646 3.968998 3.870204 3.031951 12 H 2.696142 4.050186 5.054683 4.183058 2.386005 13 H 1.071456 3.829898 4.320718 4.269197 3.632322 14 H 2.139331 2.777077 2.506635 3.640635 4.461768 15 H 2.090056 2.084671 2.866933 4.390741 4.967043 16 H 1.072937 3.354266 4.500375 4.957061 4.354479 11 12 13 14 15 11 H 0.000000 12 H 1.805147 0.000000 13 H 2.834979 2.663502 0.000000 14 H 3.710075 4.460699 2.504666 0.000000 15 H 3.059246 4.394552 3.031603 1.802864 0.000000 16 H 2.071845 2.757614 1.804940 3.023549 2.362131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421223 -1.481206 0.396190 2 6 0 1.372697 -0.684285 -0.168934 3 6 0 1.343707 0.709136 -0.198148 4 6 0 0.378209 1.501485 0.355654 5 6 0 -1.571838 0.657629 -0.154671 6 6 0 -1.544693 -0.706288 -0.255957 7 1 0 -0.068118 1.325244 1.308483 8 1 0 0.328463 2.525975 0.031409 9 1 0 2.050319 1.184258 -0.856084 10 1 0 2.133079 -1.160486 -0.762457 11 1 0 -0.105872 -1.215975 1.281252 12 1 0 0.402338 -2.526801 0.148991 13 1 0 -1.472218 -1.202714 -1.202702 14 1 0 -1.585127 1.292535 -1.017408 15 1 0 -2.049797 1.076416 0.711086 16 1 0 -2.028892 -1.277271 0.512630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4218675 3.5630811 2.2004946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8729030612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000093 -0.002850 0.002969 Ang= -0.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.588838809 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003830680 0.002514684 0.006931421 2 6 -0.005267399 0.001333930 -0.001617200 3 6 -0.003409319 0.000222381 -0.002067822 4 6 0.000674797 0.004434759 0.005852399 5 6 0.007358950 -0.010568673 0.001170753 6 6 0.007813818 -0.005964568 -0.006001938 7 1 -0.005652605 0.006525360 -0.002709271 8 1 -0.000701101 0.001944013 0.002600508 9 1 0.003413071 -0.002808698 -0.001577356 10 1 0.004089258 -0.005138514 -0.001357172 11 1 -0.008420131 0.007116102 0.001757506 12 1 -0.000981568 0.003398672 0.001017703 13 1 -0.001869165 -0.002161978 0.000730535 14 1 0.000599374 0.000164762 -0.003609563 15 1 -0.001530666 -0.001716439 0.000947821 16 1 0.000052007 0.000704206 -0.002068322 ------------------------------------------------------------------- Cartesian Forces: Max 0.010568673 RMS 0.004088955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008426895 RMS 0.001935113 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02293 0.01264 0.01627 0.01799 0.02074 Eigenvalues --- 0.02265 0.03707 0.04286 0.04472 0.04845 Eigenvalues --- 0.05297 0.05872 0.06023 0.07123 0.07916 Eigenvalues --- 0.08504 0.08644 0.09324 0.09721 0.10699 Eigenvalues --- 0.10984 0.11469 0.12123 0.15534 0.15866 Eigenvalues --- 0.16075 0.17296 0.19794 0.33953 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37229 0.37230 Eigenvalues --- 0.37231 0.37234 0.41699 0.50578 0.53778 Eigenvalues --- 0.57448 0.613491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 D4 1 0.37048 0.36952 -0.25703 -0.25591 0.22985 A37 A39 D3 A16 A4 1 0.22464 0.21398 0.20473 -0.19951 -0.19397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01343 -0.07629 0.00115 -0.02293 2 R2 -0.13758 0.36952 0.01088 0.01264 3 R3 0.00581 0.01340 0.00546 0.01627 4 R4 0.00005 0.00239 0.01478 0.01799 5 R5 -0.03430 0.09846 -0.00189 0.02074 6 R6 0.00007 0.00277 -0.00022 0.02265 7 R7 -0.00155 -0.08945 -0.00157 0.03707 8 R8 0.00007 0.00361 -0.00201 0.04286 9 R9 -0.17616 0.37048 -0.00078 0.04472 10 R10 0.02791 0.01089 0.00021 0.04845 11 R11 0.00007 -0.00009 -0.00006 0.05297 12 R12 0.02745 -0.08895 -0.00037 0.05872 13 R13 0.21242 -0.05915 0.00022 0.06023 14 R14 -0.00074 -0.00311 0.00012 0.07123 15 R15 -0.00070 0.00137 -0.00040 0.07916 16 R16 0.22873 -0.05315 0.00109 0.08504 17 R17 -0.00073 -0.00057 0.00050 0.08644 18 R18 -0.00072 -0.00004 0.00094 0.09324 19 A1 -0.05588 0.03753 0.00058 0.09721 20 A2 0.07996 -0.00276 0.00111 0.10699 21 A3 -0.05066 0.01527 0.00023 0.10984 22 A4 0.17726 -0.19397 0.00000 0.11469 23 A5 0.01007 0.00656 -0.00031 0.12123 24 A6 -0.06388 0.03304 -0.00006 0.15534 25 A7 0.03527 -0.01140 0.00018 0.15866 26 A8 -0.01773 0.01354 -0.00045 0.16075 27 A9 -0.01655 -0.00544 -0.00014 0.17296 28 A10 0.01856 -0.00688 0.00018 0.19794 29 A11 -0.00926 -0.00930 -0.00214 0.33953 30 A12 -0.00893 0.01612 -0.00012 0.37000 31 A13 -0.03607 0.03412 -0.00003 0.37000 32 A14 0.06351 -0.00398 0.00003 0.37001 33 A15 -0.04524 0.02795 0.00007 0.37002 34 A16 0.18509 -0.19951 -0.00022 0.37229 35 A17 -0.03027 0.00490 -0.00002 0.37230 36 A18 -0.05854 0.03614 0.00010 0.37231 37 A19 0.01831 -0.03250 -0.00001 0.37234 38 A20 0.05787 -0.07276 0.00153 0.41699 39 A21 0.04465 -0.02872 0.00102 0.50578 40 A22 0.06745 -0.05021 0.00431 0.53778 41 A23 -0.01117 0.01197 0.00102 0.57448 42 A24 -0.03995 0.03444 -0.00087 0.61349 43 A25 0.02031 -0.05754 0.000001000.00000 44 A26 0.00644 0.00207 0.000001000.00000 45 A27 -0.00692 0.02006 0.000001000.00000 46 A28 0.02722 -0.02497 0.000001000.00000 47 A29 0.05506 -0.07151 0.000001000.00000 48 A30 0.04036 -0.03467 0.000001000.00000 49 A31 0.09229 -0.03865 0.000001000.00000 50 A32 -0.02305 0.01690 0.000001000.00000 51 A33 -0.02521 0.02759 0.000001000.00000 52 A34 0.02211 -0.07353 0.000001000.00000 53 A35 -0.01781 0.00359 0.000001000.00000 54 A36 -0.00773 0.01630 0.000001000.00000 55 A37 -0.27432 0.22464 0.000001000.00000 56 A38 0.13208 -0.17863 0.000001000.00000 57 A39 -0.17684 0.21398 0.000001000.00000 58 D1 -0.01516 -0.00782 0.000001000.00000 59 D2 -0.02062 0.01729 0.000001000.00000 60 D3 -0.21247 0.20473 0.000001000.00000 61 D4 -0.21793 0.22985 0.000001000.00000 62 D5 -0.07961 0.04078 0.000001000.00000 63 D6 -0.08507 0.06589 0.000001000.00000 64 D7 0.02960 -0.01049 0.000001000.00000 65 D8 0.03869 -0.03357 0.000001000.00000 66 D9 0.03388 -0.02028 0.000001000.00000 67 D10 0.15579 -0.05505 0.000001000.00000 68 D11 0.16488 -0.07814 0.000001000.00000 69 D12 0.16007 -0.06485 0.000001000.00000 70 D13 0.11585 -0.05394 0.000001000.00000 71 D14 0.12494 -0.07702 0.000001000.00000 72 D15 0.12013 -0.06373 0.000001000.00000 73 D16 0.02555 -0.07211 0.000001000.00000 74 D17 -0.10159 0.08314 0.000001000.00000 75 D18 -0.00050 0.02762 0.000001000.00000 76 D19 -0.00152 0.02621 0.000001000.00000 77 D20 0.00473 0.00436 0.000001000.00000 78 D21 0.00372 0.00295 0.000001000.00000 79 D22 0.00035 -0.02956 0.000001000.00000 80 D23 0.22437 -0.25591 0.000001000.00000 81 D24 0.09731 -0.08059 0.000001000.00000 82 D25 0.00138 -0.03068 0.000001000.00000 83 D26 0.22540 -0.25703 0.000001000.00000 84 D27 0.09834 -0.08171 0.000001000.00000 85 D28 0.00115 -0.00074 0.000001000.00000 86 D29 -0.01901 0.02926 0.000001000.00000 87 D30 -0.01473 0.01267 0.000001000.00000 88 D31 -0.11295 0.05389 0.000001000.00000 89 D32 -0.13310 0.08388 0.000001000.00000 90 D33 -0.12882 0.06729 0.000001000.00000 91 D34 -0.09170 0.05507 0.000001000.00000 92 D35 -0.11186 0.08506 0.000001000.00000 93 D36 -0.10757 0.06847 0.000001000.00000 94 D37 -0.00448 0.00237 0.000001000.00000 95 D38 -0.08392 0.10505 0.000001000.00000 96 D39 0.04979 -0.04235 0.000001000.00000 97 D40 0.00784 -0.00247 0.000001000.00000 98 D41 -0.10174 0.13135 0.000001000.00000 99 D42 0.03197 -0.01606 0.000001000.00000 100 D43 0.07858 -0.11025 0.000001000.00000 101 D44 0.10873 -0.14139 0.000001000.00000 102 D45 -0.00086 -0.00757 0.000001000.00000 103 D46 0.13285 -0.15498 0.000001000.00000 104 D47 -0.04975 0.04004 0.000001000.00000 105 D48 -0.01961 0.00890 0.000001000.00000 106 D49 -0.12919 0.14272 0.000001000.00000 107 D50 0.00452 -0.00468 0.000001000.00000 108 D51 0.11912 -0.03109 0.000001000.00000 109 D52 0.19543 -0.10689 0.000001000.00000 110 D53 0.17418 -0.07205 0.000001000.00000 RFO step: Lambda0=5.787243425D-05 Lambda=-1.30193446D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.04535685 RMS(Int)= 0.00132527 Iteration 2 RMS(Cart)= 0.00161329 RMS(Int)= 0.00055656 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00055656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57707 0.00207 0.00000 0.00411 0.00412 2.58119 R2 4.17908 0.00084 0.00000 -0.00606 -0.00611 4.17297 R3 2.01015 -0.00039 0.00000 0.00494 0.00570 2.01585 R4 2.03067 0.00005 0.00000 0.00175 0.00175 2.03242 R5 2.63433 -0.00206 0.00000 -0.00535 -0.00549 2.62884 R6 2.03286 -0.00013 0.00000 -0.00024 -0.00024 2.03262 R7 2.58188 0.00190 0.00000 0.00312 0.00295 2.58483 R8 2.03347 -0.00017 0.00000 -0.00049 -0.00049 2.03298 R9 4.12948 0.00198 0.00000 0.00085 0.00046 4.12994 R10 2.01604 -0.00078 0.00000 0.00338 0.00410 2.02014 R11 2.03283 -0.00002 0.00000 0.00041 0.00041 2.03324 R12 2.58504 0.00303 0.00000 0.00456 0.00470 2.58974 R13 4.16071 0.00708 0.00000 0.15323 0.15310 4.31381 R14 2.02439 -0.00005 0.00000 -0.00051 -0.00051 2.02388 R15 2.02947 0.00003 0.00000 0.00032 0.00032 2.02978 R16 4.09378 0.00843 0.00000 0.17415 0.17411 4.26789 R17 2.02476 -0.00013 0.00000 -0.00077 -0.00077 2.02399 R18 2.02756 0.00015 0.00000 0.00091 0.00091 2.02847 A1 1.86843 -0.00199 0.00000 -0.04073 -0.04276 1.82567 A2 2.14696 0.00053 0.00000 0.01636 0.01733 2.16429 A3 2.07778 -0.00024 0.00000 -0.01371 -0.01423 2.06355 A4 1.28439 0.00394 0.00000 0.09068 0.09125 1.37564 A5 1.83122 -0.00072 0.00000 -0.00554 -0.00543 1.82579 A6 2.01010 -0.00055 0.00000 -0.01329 -0.01423 1.99587 A7 2.18743 -0.00030 0.00000 -0.00928 -0.01055 2.17687 A8 2.05231 -0.00010 0.00000 -0.00027 0.00019 2.05250 A9 2.03266 0.00026 0.00000 0.00597 0.00641 2.03907 A10 2.19677 -0.00033 0.00000 -0.01679 -0.01818 2.17859 A11 2.02695 0.00029 0.00000 0.00799 0.00855 2.03550 A12 2.04408 -0.00008 0.00000 0.00623 0.00687 2.05095 A13 1.88810 -0.00192 0.00000 -0.03858 -0.04061 1.84748 A14 2.16743 -0.00009 0.00000 -0.00161 -0.00094 2.16648 A15 2.05196 0.00008 0.00000 -0.00196 -0.00253 2.04944 A16 1.34020 0.00284 0.00000 0.07783 0.07848 1.41868 A17 1.82980 -0.00085 0.00000 -0.01601 -0.01563 1.81416 A18 1.99017 0.00010 0.00000 -0.00299 -0.00306 1.98711 A19 1.96558 -0.00080 0.00000 -0.00682 -0.00775 1.95783 A20 1.54107 0.00104 0.00000 0.01764 0.01862 1.55969 A21 1.62913 -0.00075 0.00000 -0.01920 -0.01948 1.60965 A22 1.91557 -0.00173 0.00000 -0.03057 -0.03073 1.88483 A23 2.13122 0.00004 0.00000 -0.00002 -0.00011 2.13111 A24 2.04578 -0.00002 0.00000 0.00228 0.00235 2.04813 A25 1.94330 0.00102 0.00000 0.02400 0.02352 1.96682 A26 1.21322 0.00041 0.00000 0.00145 0.00226 1.21548 A27 1.99610 0.00026 0.00000 0.00184 0.00192 1.99801 A28 1.92323 -0.00052 0.00000 -0.00761 -0.00830 1.91493 A29 1.60889 0.00068 0.00000 0.01424 0.01519 1.62409 A30 1.57425 -0.00054 0.00000 -0.01041 -0.01088 1.56337 A31 1.76728 -0.00088 0.00000 -0.01248 -0.01255 1.75473 A32 2.12789 0.00023 0.00000 0.00302 0.00295 2.13084 A33 2.05851 -0.00025 0.00000 -0.00323 -0.00311 2.05540 A34 2.06356 0.00033 0.00000 0.00964 0.00917 2.07273 A35 1.23048 0.00018 0.00000 -0.00158 -0.00095 1.22954 A36 2.00085 0.00020 0.00000 0.00193 0.00193 2.00278 A37 2.56981 0.00164 0.00000 0.01175 0.01181 2.58161 A38 4.92024 0.00274 0.00000 0.07946 0.07906 4.99930 A39 1.36675 -0.00336 0.00000 -0.08354 -0.08259 1.28416 D1 0.79802 0.00433 0.00000 0.08047 0.07974 0.87776 D2 -2.18015 0.00543 0.00000 0.10684 0.10632 -2.07383 D3 -0.61908 0.00066 0.00000 -0.00791 -0.00796 -0.62703 D4 2.68594 0.00175 0.00000 0.01846 0.01863 2.70456 D5 2.86771 0.00164 0.00000 0.03167 0.03171 2.89943 D6 -0.11046 0.00273 0.00000 0.05804 0.05830 -0.05216 D7 -0.77767 -0.00307 0.00000 -0.05981 -0.05928 -0.83695 D8 1.40913 -0.00266 0.00000 -0.05200 -0.05135 1.35777 D9 -2.87272 -0.00246 0.00000 -0.05021 -0.04967 -2.92240 D10 1.32104 -0.00147 0.00000 -0.01927 -0.01959 1.30144 D11 -2.77535 -0.00105 0.00000 -0.01145 -0.01166 -2.78702 D12 -0.77402 -0.00085 0.00000 -0.00967 -0.00998 -0.78400 D13 -3.00116 -0.00123 0.00000 -0.01700 -0.01686 -3.01803 D14 -0.81437 -0.00082 0.00000 -0.00919 -0.00893 -0.82330 D15 1.18697 -0.00062 0.00000 -0.00740 -0.00726 1.17971 D16 1.74491 -0.00010 0.00000 0.00294 0.00349 1.74839 D17 -1.72966 -0.00100 0.00000 -0.03560 -0.03511 -1.76477 D18 0.02576 -0.00038 0.00000 -0.00324 -0.00320 0.02256 D19 -2.92190 0.00038 0.00000 0.01182 0.01218 -2.90971 D20 3.00557 -0.00150 0.00000 -0.02985 -0.03010 2.97547 D21 0.05792 -0.00073 0.00000 -0.01479 -0.01472 0.04320 D22 -0.78372 -0.00381 0.00000 -0.08058 -0.07978 -0.86351 D23 0.71926 -0.00157 0.00000 -0.00981 -0.00979 0.70948 D24 -2.85011 -0.00128 0.00000 -0.02867 -0.02820 -2.87831 D25 2.16223 -0.00455 0.00000 -0.09563 -0.09515 2.06708 D26 -2.61797 -0.00231 0.00000 -0.02486 -0.02516 -2.64312 D27 0.09584 -0.00202 0.00000 -0.04372 -0.04357 0.05228 D28 0.56167 0.00329 0.00000 0.07690 0.07648 0.63815 D29 -1.60799 0.00294 0.00000 0.07008 0.06956 -1.53843 D30 2.68003 0.00262 0.00000 0.06723 0.06681 2.74685 D31 -1.56815 0.00256 0.00000 0.05713 0.05728 -1.51087 D32 2.54537 0.00221 0.00000 0.05031 0.05036 2.59573 D33 0.55021 0.00189 0.00000 0.04745 0.04761 0.59782 D34 2.76470 0.00179 0.00000 0.04298 0.04326 2.80796 D35 0.59504 0.00143 0.00000 0.03617 0.03634 0.63138 D36 -1.40012 0.00112 0.00000 0.03331 0.03359 -1.36653 D37 0.12480 -0.00021 0.00000 -0.00899 -0.00892 0.11588 D38 -1.72657 -0.00083 0.00000 -0.02354 -0.02414 -1.75071 D39 1.89621 -0.00131 0.00000 -0.02805 -0.02877 1.86743 D40 0.08385 0.00012 0.00000 -0.00369 -0.00366 0.08019 D41 -2.25156 0.00036 0.00000 -0.00732 -0.00645 -2.25801 D42 1.37121 -0.00013 0.00000 -0.01183 -0.01107 1.36014 D43 1.92096 0.00059 0.00000 0.00908 0.00969 1.93065 D44 2.40501 -0.00027 0.00000 -0.00185 -0.00275 2.40226 D45 0.06959 -0.00003 0.00000 -0.00547 -0.00553 0.06406 D46 -2.59082 -0.00051 0.00000 -0.00998 -0.01016 -2.60098 D47 -1.73531 0.00128 0.00000 0.01853 0.01939 -1.71592 D48 -1.25126 0.00042 0.00000 0.00761 0.00695 -1.24431 D49 2.69651 0.00066 0.00000 0.00398 0.00417 2.70068 D50 0.03610 0.00018 0.00000 -0.00053 -0.00046 0.03564 D51 -1.95458 -0.00089 0.00000 -0.01139 -0.01122 -1.96580 D52 0.41826 -0.00115 0.00000 -0.01121 -0.01166 0.40659 D53 2.30623 -0.00090 0.00000 -0.01159 -0.01166 2.29458 Item Value Threshold Converged? Maximum Force 0.008427 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.160428 0.001800 NO RMS Displacement 0.046056 0.001200 NO Predicted change in Energy=-6.673425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530481 1.056383 -0.504122 2 6 0 -1.622978 0.252944 -0.667345 3 6 0 -2.142699 -0.586647 0.312550 4 6 0 -1.647738 -0.705515 1.582140 5 6 0 0.505195 -1.006883 1.357787 6 6 0 1.024069 -0.278269 0.319534 7 1 0 -1.306538 0.117852 2.172420 8 1 0 -1.969124 -1.552947 2.161990 9 1 0 -2.860514 -1.319468 -0.011601 10 1 0 -2.008419 0.132400 -1.664267 11 1 0 -0.288951 1.557255 0.406224 12 1 0 -0.080863 1.488023 -1.380621 13 1 0 1.233834 -0.717195 -0.634661 14 1 0 0.337798 -2.062193 1.284826 15 1 0 0.700575 -0.655069 2.353667 16 1 0 1.621923 0.580039 0.560596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365908 0.000000 3 C 2.442488 1.391121 0.000000 4 C 2.950429 2.445289 1.367836 0.000000 5 C 2.965872 3.196474 2.877580 2.185469 0.000000 6 C 2.208241 2.874539 3.181755 2.985843 1.370430 7 H 2.940575 2.860533 2.157453 1.069010 2.282769 8 H 3.998306 3.374344 2.093870 1.075945 2.658418 9 H 3.363971 2.105701 1.075806 2.094702 3.647045 10 H 2.093796 1.075616 2.107810 3.372142 4.092558 11 H 1.066742 2.152534 2.835749 2.889499 2.847972 12 H 1.075509 2.100547 3.379682 4.005577 3.750587 13 H 2.505080 3.017219 3.509306 3.635629 2.141188 14 H 3.698616 3.607697 3.045559 2.423081 1.070992 15 H 3.551270 3.917894 3.500721 2.472321 1.074115 16 H 2.448136 3.484854 3.949058 3.658808 2.097836 6 7 8 9 10 6 C 0.000000 7 H 3.003635 0.000000 8 H 3.738804 1.797415 0.000000 9 H 4.035310 3.041493 2.360844 0.000000 10 H 3.646930 3.900387 4.181169 2.359087 0.000000 11 H 2.258469 2.495358 3.947031 3.881114 3.045277 12 H 2.689086 4.000468 5.036181 4.181229 2.373529 13 H 1.071049 3.876919 4.333437 4.185048 3.506295 14 H 2.141295 2.871282 2.520047 3.530094 4.360977 15 H 2.093877 2.158416 2.823158 4.326346 4.909434 16 H 1.073421 3.374533 4.473221 4.901813 4.281329 11 12 13 14 15 11 H 0.000000 12 H 1.800252 0.000000 13 H 2.928385 2.673550 0.000000 14 H 3.776925 4.459139 2.509250 0.000000 15 H 3.109031 4.375887 3.036170 1.803892 0.000000 16 H 2.151795 2.737195 1.806119 3.025703 2.364207 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416117 -1.466265 0.436148 2 6 0 1.341701 -0.689754 -0.201057 3 6 0 1.324882 0.700976 -0.229404 4 6 0 0.394495 1.483826 0.397094 5 6 0 -1.551908 0.668018 -0.170576 6 6 0 -1.532104 -0.698991 -0.265316 7 1 0 0.008463 1.290418 1.375028 8 1 0 0.337995 2.517420 0.103582 9 1 0 1.976302 1.176608 -0.941292 10 1 0 2.033170 -1.180489 -0.862872 11 1 0 -0.047893 -1.204260 1.360261 12 1 0 0.391200 -2.517363 0.209667 13 1 0 -1.456093 -1.202996 -1.207307 14 1 0 -1.550405 1.298637 -1.036221 15 1 0 -2.029471 1.096085 0.691058 16 1 0 -2.022369 -1.260918 0.506765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979944 3.6081718 2.2500312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3647894932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000021 -0.003889 0.003052 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724014. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.595517487 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006800057 0.001299474 0.003150128 2 6 -0.005897720 0.000277892 -0.000714460 3 6 -0.003027272 0.001301796 -0.003001050 4 6 0.002524002 0.000865757 0.005355372 5 6 0.001570077 -0.007568710 0.003810414 6 6 0.004194460 0.001117356 -0.005258035 7 1 -0.002687578 0.005008317 -0.004104710 8 1 -0.000411811 0.001928041 0.002453500 9 1 0.002605826 -0.001869530 -0.000879406 10 1 0.002960873 -0.003329331 -0.000546308 11 1 -0.007406942 0.002360099 0.002513002 12 1 -0.000244748 0.002523096 0.001256184 13 1 -0.001795115 -0.002274377 0.000695120 14 1 0.000655514 0.000107237 -0.003426482 15 1 -0.000534709 -0.001993444 0.000820824 16 1 0.000695085 0.000246329 -0.002124095 ------------------------------------------------------------------- Cartesian Forces: Max 0.007568710 RMS 0.003114881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004335142 RMS 0.001402860 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02135 0.01160 0.01634 0.01763 0.02126 Eigenvalues --- 0.02326 0.03863 0.04442 0.04815 0.04869 Eigenvalues --- 0.05472 0.05950 0.06114 0.07290 0.07767 Eigenvalues --- 0.08263 0.08407 0.08997 0.09598 0.10602 Eigenvalues --- 0.10842 0.11405 0.11996 0.15451 0.15811 Eigenvalues --- 0.16017 0.17223 0.19558 0.33830 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37229 0.37230 Eigenvalues --- 0.37231 0.37234 0.41571 0.50415 0.53749 Eigenvalues --- 0.57801 0.614411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D23 D26 D4 1 0.36938 0.36744 -0.26015 -0.25928 0.23067 A37 A39 D3 A16 A4 1 0.22448 0.20907 0.20666 -0.20411 -0.19847 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01485 -0.07667 0.00000 -0.02135 2 R2 -0.13602 0.36938 0.00902 0.01160 3 R3 0.00802 0.01337 0.00357 0.01634 4 R4 0.00006 0.00243 0.00855 0.01763 5 R5 -0.03395 0.09847 -0.00080 0.02126 6 R6 0.00006 0.00283 0.00047 0.02326 7 R7 -0.00229 -0.09012 0.00103 0.03863 8 R8 0.00006 0.00367 -0.00101 0.04442 9 R9 -0.17735 0.36744 0.00064 0.04815 10 R10 0.02729 0.01135 -0.00022 0.04869 11 R11 0.00006 -0.00007 -0.00006 0.05472 12 R12 0.02785 -0.08909 -0.00030 0.05950 13 R13 0.20979 -0.06083 0.00030 0.06114 14 R14 -0.00074 -0.00311 -0.00048 0.07290 15 R15 -0.00071 0.00135 -0.00054 0.07767 16 R16 0.22683 -0.05266 -0.00040 0.08263 17 R17 -0.00074 -0.00057 0.00056 0.08407 18 R18 -0.00072 -0.00009 0.00087 0.08997 19 A1 -0.05893 0.03769 0.00059 0.09598 20 A2 0.08154 0.00068 0.00039 0.10602 21 A3 -0.05350 0.01709 -0.00100 0.10842 22 A4 0.17848 -0.19847 -0.00139 0.11405 23 A5 0.00918 0.00912 -0.00069 0.11996 24 A6 -0.06698 0.03451 -0.00042 0.15451 25 A7 0.03811 -0.01057 0.00006 0.15811 26 A8 -0.01912 0.01312 -0.00105 0.16017 27 A9 -0.01754 -0.00624 -0.00009 0.17223 28 A10 0.01905 -0.00678 0.00031 0.19558 29 A11 -0.00934 -0.00935 -0.00233 0.33830 30 A12 -0.00920 0.01644 -0.00003 0.37000 31 A13 -0.03709 0.03427 -0.00003 0.37000 32 A14 0.06542 -0.00454 0.00005 0.37001 33 A15 -0.04765 0.03002 0.00007 0.37002 34 A16 0.18736 -0.20411 -0.00028 0.37229 35 A17 -0.03506 0.00727 0.00001 0.37230 36 A18 -0.06023 0.03927 0.00014 0.37231 37 A19 0.01730 -0.03127 -0.00011 0.37234 38 A20 0.06036 -0.07810 0.00186 0.41571 39 A21 0.04281 -0.02571 0.00124 0.50415 40 A22 0.06661 -0.04846 0.00514 0.53749 41 A23 -0.01171 0.01196 0.00127 0.57801 42 A24 -0.03860 0.03428 -0.00032 0.61441 43 A25 0.02066 -0.05869 0.000001000.00000 44 A26 0.00783 -0.00137 0.000001000.00000 45 A27 -0.00674 0.01978 0.000001000.00000 46 A28 0.02953 -0.02350 0.000001000.00000 47 A29 0.05674 -0.07632 0.000001000.00000 48 A30 0.03714 -0.03211 0.000001000.00000 49 A31 0.09421 -0.03687 0.000001000.00000 50 A32 -0.02344 0.01631 0.000001000.00000 51 A33 -0.02490 0.02813 0.000001000.00000 52 A34 0.01923 -0.07139 0.000001000.00000 53 A35 -0.01530 -0.00243 0.000001000.00000 54 A36 -0.00772 0.01640 0.000001000.00000 55 A37 -0.27425 0.22448 0.000001000.00000 56 A38 0.13136 -0.17839 0.000001000.00000 57 A39 -0.17121 0.20907 0.000001000.00000 58 D1 -0.01557 -0.01160 0.000001000.00000 59 D2 -0.02246 0.01241 0.000001000.00000 60 D3 -0.21313 0.20666 0.000001000.00000 61 D4 -0.22002 0.23067 0.000001000.00000 62 D5 -0.07597 0.03653 0.000001000.00000 63 D6 -0.08286 0.06053 0.000001000.00000 64 D7 0.03109 -0.00860 0.000001000.00000 65 D8 0.04185 -0.03473 0.000001000.00000 66 D9 0.03711 -0.02133 0.000001000.00000 67 D10 0.15222 -0.04678 0.000001000.00000 68 D11 0.16298 -0.07291 0.000001000.00000 69 D12 0.15824 -0.05951 0.000001000.00000 70 D13 0.11740 -0.05164 0.000001000.00000 71 D14 0.12817 -0.07776 0.000001000.00000 72 D15 0.12342 -0.06437 0.000001000.00000 73 D16 0.03826 -0.08348 0.000001000.00000 74 D17 -0.09308 0.07767 0.000001000.00000 75 D18 -0.00130 0.02960 0.000001000.00000 76 D19 -0.00284 0.02592 0.000001000.00000 77 D20 0.00533 0.00768 0.000001000.00000 78 D21 0.00379 0.00400 0.000001000.00000 79 D22 -0.00053 -0.02873 0.000001000.00000 80 D23 0.22556 -0.26015 0.000001000.00000 81 D24 0.09666 -0.07905 0.000001000.00000 82 D25 0.00104 -0.02785 0.000001000.00000 83 D26 0.22714 -0.25928 0.000001000.00000 84 D27 0.09823 -0.07818 0.000001000.00000 85 D28 0.00001 -0.00331 0.000001000.00000 86 D29 -0.02107 0.02990 0.000001000.00000 87 D30 -0.01683 0.01319 0.000001000.00000 88 D31 -0.11270 0.05012 0.000001000.00000 89 D32 -0.13378 0.08333 0.000001000.00000 90 D33 -0.12955 0.06662 0.000001000.00000 91 D34 -0.09118 0.05192 0.000001000.00000 92 D35 -0.11226 0.08514 0.000001000.00000 93 D36 -0.10802 0.06842 0.000001000.00000 94 D37 -0.00371 0.00377 0.000001000.00000 95 D38 -0.08729 0.11240 0.000001000.00000 96 D39 0.04789 -0.03658 0.000001000.00000 97 D40 0.00735 0.00020 0.000001000.00000 98 D41 -0.09952 0.12925 0.000001000.00000 99 D42 0.03566 -0.01973 0.000001000.00000 100 D43 0.08177 -0.11532 0.000001000.00000 101 D44 0.10505 -0.13574 0.000001000.00000 102 D45 -0.00182 -0.00668 0.000001000.00000 103 D46 0.13336 -0.15566 0.000001000.00000 104 D47 -0.04707 0.03705 0.000001000.00000 105 D48 -0.02378 0.01663 0.000001000.00000 106 D49 -0.13065 0.14568 0.000001000.00000 107 D50 0.00453 -0.00330 0.000001000.00000 108 D51 0.11744 -0.02723 0.000001000.00000 109 D52 0.19280 -0.09991 0.000001000.00000 110 D53 0.17309 -0.06823 0.000001000.00000 RFO step: Lambda0=7.699254428D-11 Lambda=-7.81141522D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.04968709 RMS(Int)= 0.00154568 Iteration 2 RMS(Cart)= 0.00183962 RMS(Int)= 0.00058940 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00058940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58119 0.00278 0.00000 0.00593 0.00572 2.58691 R2 4.17297 -0.00085 0.00000 -0.00842 -0.00820 4.16477 R3 2.01585 -0.00017 0.00000 0.00584 0.00647 2.02232 R4 2.03242 -0.00011 0.00000 0.00122 0.00122 2.03363 R5 2.62884 -0.00228 0.00000 -0.00342 -0.00371 2.62513 R6 2.03262 -0.00018 0.00000 -0.00066 -0.00066 2.03196 R7 2.58483 0.00262 0.00000 0.00449 0.00438 2.58921 R8 2.03298 -0.00020 0.00000 -0.00084 -0.00084 2.03214 R9 4.12994 0.00029 0.00000 -0.00060 -0.00080 4.12914 R10 2.02014 -0.00055 0.00000 0.00376 0.00472 2.02485 R11 2.03324 -0.00007 0.00000 0.00010 0.00010 2.03334 R12 2.58974 0.00380 0.00000 0.00590 0.00621 2.59595 R13 4.31381 0.00361 0.00000 0.14922 0.14893 4.46274 R14 2.02388 0.00003 0.00000 -0.00041 -0.00041 2.02347 R15 2.02978 0.00001 0.00000 0.00039 0.00039 2.03018 R16 4.26789 0.00434 0.00000 0.16721 0.16694 4.43482 R17 2.02399 -0.00004 0.00000 -0.00061 -0.00061 2.02338 R18 2.02847 0.00011 0.00000 0.00107 0.00107 2.02954 A1 1.82567 -0.00093 0.00000 -0.03350 -0.03491 1.79076 A2 2.16429 -0.00046 0.00000 0.00042 0.00060 2.16488 A3 2.06355 0.00024 0.00000 -0.00627 -0.00661 2.05694 A4 1.37564 0.00266 0.00000 0.08948 0.09003 1.46568 A5 1.82579 -0.00079 0.00000 -0.00911 -0.00892 1.81687 A6 1.99587 -0.00011 0.00000 -0.00911 -0.00982 1.98604 A7 2.17687 -0.00066 0.00000 -0.01914 -0.02087 2.15601 A8 2.05250 0.00012 0.00000 0.00395 0.00458 2.05708 A9 2.03907 0.00040 0.00000 0.01022 0.01074 2.04981 A10 2.17859 -0.00030 0.00000 -0.02458 -0.02608 2.15251 A11 2.03550 0.00033 0.00000 0.01201 0.01254 2.04804 A12 2.05095 -0.00015 0.00000 0.00903 0.00968 2.06063 A13 1.84748 -0.00100 0.00000 -0.03496 -0.03691 1.81057 A14 2.16648 -0.00058 0.00000 -0.01321 -0.01273 2.15376 A15 2.04944 0.00024 0.00000 0.00480 0.00431 2.05375 A16 1.41868 0.00185 0.00000 0.07770 0.07826 1.49695 A17 1.81416 -0.00060 0.00000 -0.01632 -0.01540 1.79876 A18 1.98711 0.00027 0.00000 -0.00154 -0.00163 1.98548 A19 1.95783 -0.00091 0.00000 -0.01277 -0.01406 1.94377 A20 1.55969 0.00107 0.00000 0.02268 0.02400 1.58369 A21 1.60965 -0.00031 0.00000 -0.02046 -0.02066 1.58899 A22 1.88483 -0.00181 0.00000 -0.04679 -0.04683 1.83800 A23 2.13111 -0.00007 0.00000 -0.00401 -0.00399 2.12711 A24 2.04813 -0.00007 0.00000 0.00647 0.00636 2.05450 A25 1.96682 0.00127 0.00000 0.03419 0.03313 1.99995 A26 1.21548 0.00060 0.00000 0.01077 0.01200 1.22748 A27 1.99801 0.00025 0.00000 0.00272 0.00286 2.00087 A28 1.91493 -0.00031 0.00000 -0.00956 -0.01061 1.90432 A29 1.62409 0.00038 0.00000 0.01179 0.01292 1.63701 A30 1.56337 -0.00012 0.00000 -0.00625 -0.00654 1.55683 A31 1.75473 -0.00089 0.00000 -0.01835 -0.01858 1.73615 A32 2.13084 0.00009 0.00000 -0.00151 -0.00150 2.12934 A33 2.05540 -0.00021 0.00000 0.00124 0.00138 2.05679 A34 2.07273 0.00037 0.00000 0.00832 0.00783 2.08057 A35 1.22954 0.00056 0.00000 0.01054 0.01115 1.24068 A36 2.00278 0.00015 0.00000 0.00232 0.00225 2.00504 A37 2.58161 0.00191 0.00000 0.03537 0.03516 2.61677 A38 4.99930 0.00203 0.00000 0.08311 0.08238 5.08168 A39 1.28416 -0.00236 0.00000 -0.07976 -0.07892 1.20524 D1 0.87776 0.00272 0.00000 0.07608 0.07528 0.95303 D2 -2.07383 0.00353 0.00000 0.10655 0.10618 -1.96765 D3 -0.62703 0.00018 0.00000 -0.01160 -0.01201 -0.63904 D4 2.70456 0.00099 0.00000 0.01887 0.01889 2.72345 D5 2.89943 0.00119 0.00000 0.03694 0.03643 2.93586 D6 -0.05216 0.00200 0.00000 0.06741 0.06734 0.01517 D7 -0.83695 -0.00178 0.00000 -0.05085 -0.05053 -0.88748 D8 1.35777 -0.00160 0.00000 -0.04996 -0.04950 1.30827 D9 -2.92240 -0.00144 0.00000 -0.04779 -0.04744 -2.96983 D10 1.30144 -0.00170 0.00000 -0.03175 -0.03197 1.26947 D11 -2.78702 -0.00152 0.00000 -0.03086 -0.03094 -2.81796 D12 -0.78400 -0.00137 0.00000 -0.02869 -0.02888 -0.81288 D13 -3.01803 -0.00120 0.00000 -0.02234 -0.02235 -3.04038 D14 -0.82330 -0.00102 0.00000 -0.02145 -0.02132 -0.84462 D15 1.17971 -0.00086 0.00000 -0.01927 -0.01925 1.16046 D16 1.74839 0.00064 0.00000 0.01762 0.01713 1.76553 D17 -1.76477 -0.00027 0.00000 -0.02878 -0.02905 -1.79382 D18 0.02256 -0.00033 0.00000 -0.00283 -0.00285 0.01971 D19 -2.90971 0.00036 0.00000 0.01589 0.01643 -2.89329 D20 2.97547 -0.00116 0.00000 -0.03368 -0.03422 2.94125 D21 0.04320 -0.00048 0.00000 -0.01495 -0.01494 0.02826 D22 -0.86351 -0.00234 0.00000 -0.08127 -0.08021 -0.94372 D23 0.70948 -0.00089 0.00000 -0.01231 -0.01211 0.69736 D24 -2.87831 -0.00100 0.00000 -0.03862 -0.03781 -2.91612 D25 2.06708 -0.00298 0.00000 -0.09986 -0.09935 1.96773 D26 -2.64312 -0.00153 0.00000 -0.03090 -0.03125 -2.67437 D27 0.05228 -0.00164 0.00000 -0.05721 -0.05694 -0.00467 D28 0.63815 0.00231 0.00000 0.08964 0.08948 0.72763 D29 -1.53843 0.00211 0.00000 0.08647 0.08615 -1.45228 D30 2.74685 0.00182 0.00000 0.08300 0.08282 2.82966 D31 -1.51087 0.00248 0.00000 0.08488 0.08514 -1.42573 D32 2.59573 0.00227 0.00000 0.08171 0.08181 2.67754 D33 0.59782 0.00198 0.00000 0.07825 0.07847 0.67630 D34 2.80796 0.00179 0.00000 0.06950 0.06983 2.87779 D35 0.63138 0.00158 0.00000 0.06633 0.06650 0.69788 D36 -1.36653 0.00129 0.00000 0.06286 0.06317 -1.30337 D37 0.11588 -0.00043 0.00000 -0.02202 -0.02208 0.09380 D38 -1.75071 -0.00074 0.00000 -0.02929 -0.03002 -1.78073 D39 1.86743 -0.00086 0.00000 -0.03482 -0.03575 1.83168 D40 0.08019 -0.00018 0.00000 -0.01486 -0.01459 0.06560 D41 -2.25801 0.00013 0.00000 -0.00644 -0.00546 -2.26347 D42 1.36014 0.00001 0.00000 -0.01197 -0.01119 1.34894 D43 1.93065 0.00026 0.00000 -0.00409 -0.00343 1.92722 D44 2.40226 -0.00036 0.00000 -0.01979 -0.02050 2.38176 D45 0.06406 -0.00005 0.00000 -0.01136 -0.01137 0.05269 D46 -2.60098 -0.00017 0.00000 -0.01689 -0.01710 -2.61808 D47 -1.71592 0.00058 0.00000 0.00831 0.00929 -1.70663 D48 -1.24431 -0.00004 0.00000 -0.00738 -0.00778 -1.25209 D49 2.70068 0.00028 0.00000 0.00104 0.00135 2.70203 D50 0.03564 0.00015 0.00000 -0.00449 -0.00439 0.03125 D51 -1.96580 -0.00126 0.00000 -0.02100 -0.02078 -1.98658 D52 0.40659 -0.00169 0.00000 -0.03420 -0.03453 0.37207 D53 2.29458 -0.00132 0.00000 -0.02826 -0.02814 2.26643 Item Value Threshold Converged? Maximum Force 0.004335 0.000450 NO RMS Force 0.001403 0.000300 NO Maximum Displacement 0.180563 0.001800 NO RMS Displacement 0.050382 0.001200 NO Predicted change in Energy=-4.529194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541676 1.072087 -0.459237 2 6 0 -1.603020 0.232876 -0.667208 3 6 0 -2.124005 -0.602749 0.312621 4 6 0 -1.640425 -0.653752 1.593585 5 6 0 0.493659 -1.040227 1.327601 6 6 0 1.012370 -0.296041 0.295986 7 1 0 -1.333920 0.213402 2.143335 8 1 0 -1.959848 -1.471193 2.216105 9 1 0 -2.792811 -1.381784 -0.007080 10 1 0 -1.920971 0.066457 -1.680821 11 1 0 -0.364139 1.597951 0.455749 12 1 0 -0.089192 1.533278 -1.319856 13 1 0 1.207572 -0.720303 -0.667523 14 1 0 0.305429 -2.089691 1.228839 15 1 0 0.697737 -0.714204 2.330712 16 1 0 1.618329 0.554605 0.546314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368933 0.000000 3 C 2.429939 1.389158 0.000000 4 C 2.898249 2.428723 1.370154 0.000000 5 C 2.954078 3.161664 2.841432 2.185046 0.000000 6 C 2.203904 2.836857 3.151380 2.974734 1.373719 7 H 2.852783 2.823464 2.154496 1.071507 2.361579 8 H 3.954358 3.368186 2.098665 1.075999 2.644782 9 H 3.360586 2.111516 1.075364 2.102416 3.563555 10 H 2.099050 1.075267 2.112550 3.364393 4.013202 11 H 1.070164 2.158538 2.821469 2.827320 2.907908 12 H 1.076152 2.099683 3.371655 3.959491 3.737871 13 H 2.513148 2.967823 3.474752 3.637049 2.143022 14 H 3.682937 3.554081 2.992090 2.445671 1.070775 15 H 3.537060 3.895891 3.470928 2.452348 1.074323 16 H 2.438143 3.457345 3.924174 3.629928 2.102090 6 7 8 9 10 6 C 0.000000 7 H 3.029407 0.000000 8 H 3.728528 1.798595 0.000000 9 H 3.968638 3.049143 2.375789 0.000000 10 H 3.555792 3.871742 4.189500 2.378848 0.000000 11 H 2.346807 2.388597 3.881338 3.871883 3.055180 12 H 2.677834 3.909618 5.002922 4.186948 2.374295 13 H 1.070725 3.902808 4.348758 4.108139 3.381352 14 H 2.141766 2.971196 2.547295 3.409944 4.251111 15 H 2.100943 2.241248 2.765669 4.253805 4.853808 16 H 1.073987 3.373821 4.437951 4.849124 4.210114 11 12 13 14 15 11 H 0.000000 12 H 1.797930 0.000000 13 H 3.017667 2.680628 0.000000 14 H 3.826839 4.447188 2.507045 0.000000 15 H 3.160558 4.358564 3.041279 1.805546 0.000000 16 H 2.242087 2.712199 1.807626 3.030157 2.375172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413370 -1.442524 0.472102 2 6 0 1.313651 -0.694786 -0.238081 3 6 0 1.306807 0.694122 -0.263506 4 6 0 0.410135 1.455534 0.439026 5 6 0 -1.533581 0.678851 -0.187996 6 6 0 -1.523066 -0.692603 -0.266155 7 1 0 0.092521 1.223357 1.435691 8 1 0 0.344062 2.501543 0.195565 9 1 0 1.894623 1.177140 -1.023488 10 1 0 1.926710 -1.200702 -0.962240 11 1 0 0.027781 -1.164357 1.430849 12 1 0 0.375494 -2.500580 0.279260 13 1 0 -1.446122 -1.207046 -1.202039 14 1 0 -1.513042 1.295263 -1.063309 15 1 0 -2.009641 1.127071 0.664434 16 1 0 -2.016273 -1.243254 0.512933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002358 3.6409709 2.3064162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9786231183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000110 -0.005034 0.002938 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600086967 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007999557 0.001078666 -0.000538709 2 6 -0.005436345 -0.001375984 0.000503253 3 6 -0.001903897 0.002123404 -0.003846311 4 6 0.002970768 -0.002114347 0.004943864 5 6 -0.003369725 -0.003782591 0.005816961 6 6 0.000646481 0.007095972 -0.003535378 7 1 0.000168826 0.002616937 -0.004741525 8 1 -0.000159464 0.001693756 0.001903454 9 1 0.001506390 -0.000893965 -0.000311958 10 1 0.001532451 -0.001596612 -0.000031299 11 1 -0.005231704 -0.001817646 0.002214917 12 1 0.000321899 0.001586867 0.001362377 13 1 -0.001597502 -0.002107593 0.000534638 14 1 0.000550802 0.000066752 -0.002897469 15 1 0.000693031 -0.002176998 0.000511638 16 1 0.001308434 -0.000396618 -0.001888453 ------------------------------------------------------------------- Cartesian Forces: Max 0.007999557 RMS 0.002855846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004332267 RMS 0.001047074 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02007 0.01013 0.01649 0.01774 0.02190 Eigenvalues --- 0.02394 0.03981 0.04591 0.04913 0.05193 Eigenvalues --- 0.05640 0.06050 0.06223 0.07441 0.07500 Eigenvalues --- 0.07977 0.08239 0.08772 0.09432 0.10511 Eigenvalues --- 0.10755 0.11364 0.11885 0.15351 0.15732 Eigenvalues --- 0.15962 0.17193 0.19306 0.33713 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37229 0.37230 Eigenvalues --- 0.37231 0.37234 0.41415 0.50268 0.53679 Eigenvalues --- 0.58074 0.613591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D23 D26 D4 1 0.36868 0.36283 -0.26251 -0.25842 0.23005 A37 A16 A39 D3 A4 1 0.22483 -0.21341 0.20982 0.20947 -0.20892 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01638 -0.07700 -0.00103 -0.02007 2 R2 -0.13192 0.36868 0.00565 0.01013 3 R3 0.01023 0.01305 0.00136 0.01649 4 R4 0.00009 0.00237 0.00405 0.01774 5 R5 -0.03403 0.09816 -0.00027 0.02190 6 R6 0.00008 0.00289 -0.00026 0.02394 7 R7 -0.00322 -0.09054 0.00009 0.03981 8 R8 0.00008 0.00374 0.00018 0.04591 9 R9 -0.17509 0.36283 -0.00015 0.04913 10 R10 0.02584 0.01164 0.00016 0.05193 11 R11 0.00009 -0.00006 -0.00021 0.05640 12 R12 0.02887 -0.08897 -0.00068 0.06050 13 R13 0.21128 -0.07068 0.00071 0.06223 14 R14 -0.00075 -0.00309 -0.00093 0.07441 15 R15 -0.00070 0.00132 0.00085 0.07500 16 R16 0.22886 -0.06133 0.00085 0.07977 17 R17 -0.00075 -0.00054 0.00036 0.08239 18 R18 -0.00070 -0.00016 0.00076 0.08772 19 A1 -0.06296 0.03952 0.00072 0.09432 20 A2 0.08174 0.00536 -0.00048 0.10511 21 A3 -0.05631 0.01966 -0.00192 0.10755 22 A4 0.18149 -0.20892 -0.00253 0.11364 23 A5 0.00803 0.01226 -0.00103 0.11885 24 A6 -0.06986 0.03669 -0.00090 0.15351 25 A7 0.04013 -0.00862 -0.00041 0.15732 26 A8 -0.02000 0.01248 -0.00198 0.15962 27 A9 -0.01822 -0.00754 -0.00014 0.17193 28 A10 0.01858 -0.00489 0.00055 0.19306 29 A11 -0.00891 -0.01008 -0.00242 0.33713 30 A12 -0.00916 0.01599 0.00010 0.37000 31 A13 -0.03885 0.03660 -0.00002 0.37000 32 A14 0.06754 -0.00381 0.00009 0.37001 33 A15 -0.04987 0.03134 -0.00002 0.37002 34 A16 0.19132 -0.21341 -0.00030 0.37229 35 A17 -0.03988 0.01010 0.00003 0.37230 36 A18 -0.06287 0.04357 0.00016 0.37231 37 A19 0.01489 -0.02855 -0.00023 0.37234 38 A20 0.06327 -0.08417 0.00209 0.41415 39 A21 0.04136 -0.02188 0.00132 0.50268 40 A22 0.06505 -0.04455 0.00580 0.53679 41 A23 -0.01146 0.01220 0.00147 0.58074 42 A24 -0.03707 0.03301 0.00007 0.61359 43 A25 0.02255 -0.06209 0.000001000.00000 44 A26 0.00785 -0.00453 0.000001000.00000 45 A27 -0.00695 0.01918 0.000001000.00000 46 A28 0.03116 -0.02063 0.000001000.00000 47 A29 0.05814 -0.08115 0.000001000.00000 48 A30 0.03429 -0.02969 0.000001000.00000 49 A31 0.09521 -0.03451 0.000001000.00000 50 A32 -0.02273 0.01575 0.000001000.00000 51 A33 -0.02504 0.02790 0.000001000.00000 52 A34 0.01778 -0.06977 0.000001000.00000 53 A35 -0.01336 -0.00843 0.000001000.00000 54 A36 -0.00796 0.01641 0.000001000.00000 55 A37 -0.27524 0.22483 0.000001000.00000 56 A38 0.13297 -0.18385 0.000001000.00000 57 A39 -0.16755 0.20982 0.000001000.00000 58 D1 -0.01327 -0.01934 0.000001000.00000 59 D2 -0.02079 0.00124 0.000001000.00000 60 D3 -0.21313 0.20947 0.000001000.00000 61 D4 -0.22065 0.23005 0.000001000.00000 62 D5 -0.07263 0.03169 0.000001000.00000 63 D6 -0.08015 0.05227 0.000001000.00000 64 D7 0.03004 -0.00429 0.000001000.00000 65 D8 0.04279 -0.03222 0.000001000.00000 66 D9 0.03800 -0.01899 0.000001000.00000 67 D10 0.14844 -0.03937 0.000001000.00000 68 D11 0.16119 -0.06730 0.000001000.00000 69 D12 0.15639 -0.05407 0.000001000.00000 70 D13 0.11774 -0.04928 0.000001000.00000 71 D14 0.13049 -0.07721 0.000001000.00000 72 D15 0.12569 -0.06398 0.000001000.00000 73 D16 0.04729 -0.09165 0.000001000.00000 74 D17 -0.08705 0.07636 0.000001000.00000 75 D18 -0.00254 0.03119 0.000001000.00000 76 D19 -0.00370 0.02394 0.000001000.00000 77 D20 0.00470 0.01305 0.000001000.00000 78 D21 0.00354 0.00579 0.000001000.00000 79 D22 -0.00406 -0.02313 0.000001000.00000 80 D23 0.22514 -0.26251 0.000001000.00000 81 D24 0.09552 -0.07551 0.000001000.00000 82 D25 -0.00283 -0.01905 0.000001000.00000 83 D26 0.22637 -0.25842 0.000001000.00000 84 D27 0.09675 -0.07142 0.000001000.00000 85 D28 0.00070 -0.01081 0.000001000.00000 86 D29 -0.02161 0.02478 0.000001000.00000 87 D30 -0.01723 0.00826 0.000001000.00000 88 D31 -0.11287 0.04255 0.000001000.00000 89 D32 -0.13518 0.07814 0.000001000.00000 90 D33 -0.13080 0.06162 0.000001000.00000 91 D34 -0.08977 0.04472 0.000001000.00000 92 D35 -0.11207 0.08031 0.000001000.00000 93 D36 -0.10770 0.06380 0.000001000.00000 94 D37 -0.00311 0.00743 0.000001000.00000 95 D38 -0.09007 0.12028 0.000001000.00000 96 D39 0.04600 -0.02857 0.000001000.00000 97 D40 0.00654 0.00439 0.000001000.00000 98 D41 -0.09734 0.12689 0.000001000.00000 99 D42 0.03873 -0.02196 0.000001000.00000 100 D43 0.08432 -0.11717 0.000001000.00000 101 D44 0.10125 -0.12683 0.000001000.00000 102 D45 -0.00264 -0.00433 0.000001000.00000 103 D46 0.13343 -0.15318 0.000001000.00000 104 D47 -0.04457 0.03538 0.000001000.00000 105 D48 -0.02765 0.02573 0.000001000.00000 106 D49 -0.13153 0.14823 0.000001000.00000 107 D50 0.00454 -0.00062 0.000001000.00000 108 D51 0.11602 -0.02457 0.000001000.00000 109 D52 0.18991 -0.09142 0.000001000.00000 110 D53 0.17125 -0.06427 0.000001000.00000 RFO step: Lambda0=5.281295253D-05 Lambda=-3.49777495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04771242 RMS(Int)= 0.00150103 Iteration 2 RMS(Cart)= 0.00168218 RMS(Int)= 0.00056665 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00056664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58691 0.00321 0.00000 0.00613 0.00569 2.59260 R2 4.16477 -0.00214 0.00000 -0.00401 -0.00374 4.16103 R3 2.02232 -0.00007 0.00000 0.00583 0.00586 2.02818 R4 2.03363 -0.00027 0.00000 0.00006 0.00006 2.03369 R5 2.62513 -0.00231 0.00000 0.00196 0.00172 2.62685 R6 2.03196 -0.00018 0.00000 -0.00087 -0.00087 2.03109 R7 2.58921 0.00310 0.00000 0.00384 0.00403 2.59324 R8 2.03214 -0.00020 0.00000 -0.00096 -0.00096 2.03118 R9 4.12914 -0.00100 0.00000 0.00277 0.00246 4.13159 R10 2.02485 -0.00033 0.00000 0.00384 0.00505 2.02990 R11 2.03334 -0.00014 0.00000 -0.00048 -0.00048 2.03286 R12 2.59595 0.00433 0.00000 0.00545 0.00574 2.60169 R13 4.46274 0.00031 0.00000 0.10654 0.10622 4.56895 R14 2.02347 0.00010 0.00000 -0.00010 -0.00010 2.02337 R15 2.03018 -0.00005 0.00000 0.00019 0.00019 2.03037 R16 4.43482 0.00050 0.00000 0.11854 0.11847 4.55330 R17 2.02338 0.00006 0.00000 -0.00009 -0.00009 2.02329 R18 2.02954 -0.00002 0.00000 0.00060 0.00060 2.03014 A1 1.79076 -0.00016 0.00000 -0.01625 -0.01631 1.77445 A2 2.16488 -0.00125 0.00000 -0.02193 -0.02249 2.14239 A3 2.05694 0.00073 0.00000 0.00661 0.00663 2.06356 A4 1.46568 0.00129 0.00000 0.06355 0.06392 1.52960 A5 1.81687 -0.00060 0.00000 -0.00862 -0.00855 1.80832 A6 1.98604 0.00024 0.00000 -0.00070 -0.00102 1.98502 A7 2.15601 -0.00055 0.00000 -0.02381 -0.02544 2.13057 A8 2.05708 0.00021 0.00000 0.00765 0.00826 2.06534 A9 2.04981 0.00025 0.00000 0.01070 0.01119 2.06100 A10 2.15251 0.00010 0.00000 -0.02673 -0.02760 2.12490 A11 2.04804 0.00013 0.00000 0.01260 0.01283 2.06086 A12 2.06063 -0.00032 0.00000 0.01040 0.01074 2.07137 A13 1.81057 -0.00032 0.00000 -0.02425 -0.02548 1.78509 A14 2.15376 -0.00091 0.00000 -0.02713 -0.02673 2.12702 A15 2.05375 0.00041 0.00000 0.01576 0.01552 2.06927 A16 1.49695 0.00071 0.00000 0.05491 0.05506 1.55200 A17 1.79876 -0.00014 0.00000 -0.00940 -0.00833 1.79043 A18 1.98548 0.00037 0.00000 0.00153 0.00138 1.98687 A19 1.94377 -0.00082 0.00000 -0.01643 -0.01778 1.92599 A20 1.58369 0.00090 0.00000 0.02098 0.02233 1.60602 A21 1.58899 0.00023 0.00000 -0.01604 -0.01601 1.57298 A22 1.83800 -0.00153 0.00000 -0.05930 -0.05922 1.77878 A23 2.12711 -0.00026 0.00000 -0.01269 -0.01269 2.11442 A24 2.05450 -0.00007 0.00000 0.01438 0.01423 2.06873 A25 1.99995 0.00125 0.00000 0.03890 0.03678 2.03672 A26 1.22748 0.00081 0.00000 0.02578 0.02757 1.25505 A27 2.00087 0.00025 0.00000 0.00418 0.00437 2.00524 A28 1.90432 0.00008 0.00000 -0.00840 -0.00939 1.89493 A29 1.63701 -0.00003 0.00000 0.00098 0.00191 1.63892 A30 1.55683 0.00031 0.00000 0.00539 0.00521 1.56204 A31 1.73615 -0.00052 0.00000 -0.01714 -0.01750 1.71865 A32 2.12934 -0.00020 0.00000 -0.01156 -0.01173 2.11761 A33 2.05679 -0.00005 0.00000 0.01024 0.01054 2.06733 A34 2.08057 0.00023 0.00000 0.00055 0.00010 2.08067 A35 1.24068 0.00082 0.00000 0.02568 0.02595 1.26663 A36 2.00504 0.00011 0.00000 0.00317 0.00311 2.00815 A37 2.61677 0.00174 0.00000 0.06344 0.06293 2.67970 A38 5.08168 0.00108 0.00000 0.06594 0.06506 5.14674 A39 1.20524 -0.00128 0.00000 -0.05483 -0.05447 1.15076 D1 0.95303 0.00112 0.00000 0.05374 0.05313 1.00616 D2 -1.96765 0.00156 0.00000 0.08153 0.08131 -1.88635 D3 -0.63904 -0.00006 0.00000 -0.00816 -0.00851 -0.64756 D4 2.72345 0.00038 0.00000 0.01963 0.01967 2.74312 D5 2.93586 0.00062 0.00000 0.03536 0.03479 2.97065 D6 0.01517 0.00106 0.00000 0.06314 0.06297 0.07814 D7 -0.88748 -0.00040 0.00000 -0.02138 -0.02110 -0.90858 D8 1.30827 -0.00061 0.00000 -0.03653 -0.03623 1.27205 D9 -2.96983 -0.00048 0.00000 -0.03298 -0.03271 -3.00255 D10 1.26947 -0.00143 0.00000 -0.03161 -0.03165 1.23782 D11 -2.81796 -0.00164 0.00000 -0.04675 -0.04678 -2.86473 D12 -0.81288 -0.00150 0.00000 -0.04320 -0.04326 -0.85614 D13 -3.04038 -0.00088 0.00000 -0.01777 -0.01778 -3.05816 D14 -0.84462 -0.00110 0.00000 -0.03292 -0.03290 -0.87753 D15 1.16046 -0.00096 0.00000 -0.02937 -0.02939 1.13107 D16 1.76553 0.00064 0.00000 0.02226 0.02110 1.78663 D17 -1.79382 0.00011 0.00000 -0.01780 -0.01844 -1.81227 D18 0.01971 -0.00031 0.00000 -0.00289 -0.00296 0.01675 D19 -2.89329 0.00018 0.00000 0.01455 0.01499 -2.87830 D20 2.94125 -0.00076 0.00000 -0.03090 -0.03140 2.90985 D21 0.02826 -0.00027 0.00000 -0.01346 -0.01345 0.01480 D22 -0.94372 -0.00084 0.00000 -0.06558 -0.06468 -1.00840 D23 0.69736 -0.00045 0.00000 -0.02225 -0.02207 0.67529 D24 -2.91612 -0.00065 0.00000 -0.04539 -0.04459 -2.96070 D25 1.96773 -0.00128 0.00000 -0.08292 -0.08251 1.88522 D26 -2.67437 -0.00089 0.00000 -0.03958 -0.03990 -2.71428 D27 -0.00467 -0.00109 0.00000 -0.06272 -0.06242 -0.06709 D28 0.72763 0.00113 0.00000 0.09336 0.09357 0.82120 D29 -1.45228 0.00122 0.00000 0.10201 0.10214 -1.35014 D30 2.82966 0.00095 0.00000 0.09764 0.09777 2.92743 D31 -1.42573 0.00192 0.00000 0.10972 0.11003 -1.31570 D32 2.67754 0.00201 0.00000 0.11837 0.11860 2.79614 D33 0.67630 0.00174 0.00000 0.11400 0.11423 0.79053 D34 2.87779 0.00138 0.00000 0.09621 0.09645 2.97424 D35 0.69788 0.00148 0.00000 0.10487 0.10502 0.80290 D36 -1.30337 0.00121 0.00000 0.10050 0.10065 -1.20272 D37 0.09380 -0.00057 0.00000 -0.04129 -0.04145 0.05236 D38 -1.78073 -0.00047 0.00000 -0.02970 -0.03046 -1.81119 D39 1.83168 -0.00017 0.00000 -0.03523 -0.03614 1.79554 D40 0.06560 -0.00037 0.00000 -0.02957 -0.02882 0.03678 D41 -2.26347 -0.00001 0.00000 -0.00340 -0.00254 -2.26601 D42 1.34894 0.00029 0.00000 -0.00893 -0.00821 1.34073 D43 1.92722 -0.00016 0.00000 -0.03339 -0.03269 1.89453 D44 2.38176 -0.00043 0.00000 -0.04797 -0.04800 2.33377 D45 0.05269 -0.00007 0.00000 -0.02180 -0.02171 0.03098 D46 -2.61808 0.00024 0.00000 -0.02733 -0.02739 -2.64547 D47 -1.70663 -0.00030 0.00000 -0.01849 -0.01755 -1.72418 D48 -1.25209 -0.00057 0.00000 -0.03307 -0.03285 -1.28494 D49 2.70203 -0.00020 0.00000 -0.00690 -0.00657 2.69546 D50 0.03125 0.00010 0.00000 -0.01243 -0.01224 0.01901 D51 -1.98658 -0.00126 0.00000 -0.02214 -0.02188 -2.00846 D52 0.37207 -0.00186 0.00000 -0.05430 -0.05430 0.31776 D53 2.26643 -0.00138 0.00000 -0.03853 -0.03831 2.22813 Item Value Threshold Converged? Maximum Force 0.004332 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.176394 0.001800 NO RMS Displacement 0.048202 0.001200 NO Predicted change in Energy=-2.102585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554424 1.075032 -0.425546 2 6 0 -1.591906 0.212086 -0.672896 3 6 0 -2.112862 -0.617716 0.313170 4 6 0 -1.628994 -0.605194 1.597257 5 6 0 0.486422 -1.071757 1.301553 6 6 0 1.009404 -0.301429 0.287382 7 1 0 -1.338801 0.306746 2.085119 8 1 0 -1.947095 -1.378289 2.274280 9 1 0 -2.743272 -1.432817 0.007382 10 1 0 -1.854231 0.009496 -1.695323 11 1 0 -0.448489 1.604951 0.501742 12 1 0 -0.093539 1.570233 -1.262525 13 1 0 1.194285 -0.711255 -0.684324 14 1 0 0.275653 -2.111266 1.155113 15 1 0 0.692842 -0.790969 2.317890 16 1 0 1.620098 0.542858 0.548847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371943 0.000000 3 C 2.416572 1.390069 0.000000 4 C 2.840702 2.413072 1.372285 0.000000 5 C 2.945324 3.141043 2.817682 2.186345 0.000000 6 C 2.201924 2.820044 3.138352 2.961282 1.376756 7 H 2.740246 2.771222 2.143270 1.074177 2.417785 8 H 3.904788 3.367684 2.109954 1.075744 2.638591 9 H 3.356752 2.119936 1.074855 2.110516 3.498023 10 H 2.106465 1.074808 2.119983 3.357031 3.953357 11 H 1.073266 2.151105 2.783154 2.734682 2.945933 12 H 1.076185 2.106497 3.368619 3.907487 3.727057 13 H 2.513120 2.935226 3.455571 3.631497 2.138864 14 H 3.652397 3.496764 2.940164 2.468081 1.070723 15 H 3.544583 3.894996 3.452665 2.438185 1.074426 16 H 2.441556 3.452396 3.916307 3.601913 2.111579 6 7 8 9 10 6 C 0.000000 7 H 3.019239 0.000000 8 H 3.721327 1.801429 0.000000 9 H 3.929506 3.052148 2.403268 0.000000 10 H 3.496884 3.826978 4.206223 2.402054 0.000000 11 H 2.409500 2.232728 3.779872 3.839069 3.057561 12 H 2.668672 3.788640 4.963712 4.201435 2.392331 13 H 1.070678 3.888787 4.366525 4.062446 3.291664 14 H 2.137021 3.052565 2.594300 3.300225 4.142345 15 H 2.112540 2.320934 2.704831 4.190142 4.820187 16 H 1.074304 3.342299 4.403724 4.820318 4.170339 11 12 13 14 15 11 H 0.000000 12 H 1.799953 0.000000 13 H 3.077381 2.682908 0.000000 14 H 3.842076 4.419809 2.487458 0.000000 15 H 3.215815 4.360394 3.044846 1.808115 0.000000 16 H 2.325793 2.696872 1.809648 3.036357 2.401751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414902 -1.417646 0.493731 2 6 0 1.296447 -0.697969 -0.272539 3 6 0 1.294840 0.691983 -0.290485 4 6 0 0.421127 1.422985 0.474647 5 6 0 -1.521618 0.687828 -0.207551 6 6 0 -1.523518 -0.688149 -0.253819 7 1 0 0.158976 1.128491 1.473849 8 1 0 0.345761 2.481695 0.299500 9 1 0 1.828554 1.188361 -1.080467 10 1 0 1.842807 -1.213333 -1.041371 11 1 0 0.105501 -1.103596 1.472272 12 1 0 0.360237 -2.481806 0.342901 13 1 0 -1.445800 -1.214038 -1.183201 14 1 0 -1.470531 1.272017 -1.103409 15 1 0 -1.999788 1.174014 0.622732 16 1 0 -2.018799 -1.225997 0.533293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4270210 3.6476368 2.3524476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4896862319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000022 -0.004581 0.002143 Ang= -0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602300847 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006471259 0.001788749 -0.002227909 2 6 -0.003464631 -0.003387087 0.001757989 3 6 0.000036789 0.002371497 -0.004420137 4 6 0.002085159 -0.002476571 0.004546182 5 6 -0.006147311 -0.000321681 0.006052134 6 6 -0.002445820 0.009404276 -0.001854892 7 1 0.002051987 -0.000687091 -0.003888218 8 1 -0.000050524 0.001028463 0.000772891 9 1 0.000329829 -0.000050478 0.000007459 10 1 0.000187036 -0.000309666 0.000129081 11 1 -0.001822540 -0.003939508 0.000638285 12 1 0.000432109 0.000646999 0.001145720 13 1 -0.001081770 -0.001328693 0.000249942 14 1 0.000326940 0.000018854 -0.001682612 15 1 0.001664555 -0.001871550 -0.000028507 16 1 0.001426933 -0.000886513 -0.001197407 ------------------------------------------------------------------- Cartesian Forces: Max 0.009404276 RMS 0.002756259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004196226 RMS 0.000902342 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01906 0.00839 0.01664 0.01842 0.02251 Eigenvalues --- 0.02452 0.04029 0.04726 0.05038 0.05402 Eigenvalues --- 0.05748 0.06138 0.06303 0.07256 0.07522 Eigenvalues --- 0.07847 0.08068 0.08699 0.09257 0.10469 Eigenvalues --- 0.10665 0.11309 0.11823 0.15245 0.15651 Eigenvalues --- 0.15935 0.17182 0.19096 0.33626 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37233 0.41272 0.50170 0.53592 Eigenvalues --- 0.58314 0.612011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D23 D26 A16 1 0.36889 0.35868 -0.26048 -0.25144 -0.22926 D4 A4 A37 A39 D3 1 0.22754 -0.22734 0.22013 0.21970 0.21355 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01806 -0.07782 -0.00170 -0.01906 2 R2 -0.12657 0.36889 0.00238 0.00839 3 R3 0.01204 0.01195 0.00012 0.01664 4 R4 0.00015 0.00222 -0.00070 0.01842 5 R5 -0.03464 0.09720 -0.00002 0.02251 6 R6 0.00012 0.00300 -0.00022 0.02452 7 R7 -0.00445 -0.09068 -0.00074 0.04029 8 R8 0.00012 0.00387 0.00101 0.04726 9 R9 -0.16918 0.35868 -0.00073 0.05038 10 R10 0.02295 0.01151 0.00065 0.05402 11 R11 0.00014 -0.00004 -0.00016 0.05748 12 R12 0.03061 -0.08889 -0.00134 0.06138 13 R13 0.21999 -0.09448 0.00077 0.06303 14 R14 -0.00076 -0.00303 0.00091 0.07256 15 R15 -0.00067 0.00126 -0.00074 0.07522 16 R16 0.23822 -0.08578 0.00108 0.07847 17 R17 -0.00077 -0.00048 0.00055 0.08068 18 R18 -0.00068 -0.00031 0.00018 0.08699 19 A1 -0.06790 0.04263 0.00100 0.09257 20 A2 0.08236 0.01213 -0.00050 0.10469 21 A3 -0.05884 0.02163 -0.00196 0.10665 22 A4 0.18719 -0.22734 -0.00270 0.11309 23 A5 0.00741 0.01579 -0.00082 0.11823 24 A6 -0.07319 0.03930 -0.00133 0.15245 25 A7 0.04050 -0.00384 -0.00111 0.15651 26 A8 -0.02001 0.01110 -0.00322 0.15935 27 A9 -0.01848 -0.00997 -0.00028 0.17182 28 A10 0.01609 0.00136 0.00083 0.19096 29 A11 -0.00759 -0.01276 -0.00242 0.33626 30 A12 -0.00836 0.01370 0.00019 0.37000 31 A13 -0.04163 0.04258 -0.00004 0.37000 32 A14 0.07021 0.00041 0.00016 0.37001 33 A15 -0.05089 0.02893 -0.00020 0.37002 34 A16 0.19712 -0.22926 -0.00031 0.37228 35 A17 -0.04327 0.01272 0.00005 0.37230 36 A18 -0.06640 0.04827 0.00012 0.37231 37 A19 0.01105 -0.02337 -0.00039 0.37233 38 A20 0.06625 -0.09175 0.00211 0.41272 39 A21 0.04072 -0.01668 0.00115 0.50170 40 A22 0.06222 -0.03374 0.00570 0.53592 41 A23 -0.01006 0.01442 0.00093 0.58314 42 A24 -0.03557 0.02867 -0.00033 0.61201 43 A25 0.02730 -0.07100 0.000001000.00000 44 A26 0.00591 -0.00975 0.000001000.00000 45 A27 -0.00770 0.01798 0.000001000.00000 46 A28 0.03130 -0.01601 0.000001000.00000 47 A29 0.05939 -0.08483 0.000001000.00000 48 A30 0.03257 -0.02964 0.000001000.00000 49 A31 0.09503 -0.03122 0.000001000.00000 50 A32 -0.02065 0.01697 0.000001000.00000 51 A33 -0.02589 0.02551 0.000001000.00000 52 A34 0.01836 -0.06859 0.000001000.00000 53 A35 -0.01230 -0.01602 0.000001000.00000 54 A36 -0.00850 0.01613 0.000001000.00000 55 A37 -0.27710 0.22013 0.000001000.00000 56 A38 0.13817 -0.19977 0.000001000.00000 57 A39 -0.16797 0.21970 0.000001000.00000 58 D1 -0.00782 -0.03177 0.000001000.00000 59 D2 -0.01420 -0.01777 0.000001000.00000 60 D3 -0.21216 0.21355 0.000001000.00000 61 D4 -0.21854 0.22754 0.000001000.00000 62 D5 -0.07037 0.02559 0.000001000.00000 63 D6 -0.07676 0.03959 0.000001000.00000 64 D7 0.02557 0.00035 0.000001000.00000 65 D8 0.03995 -0.02485 0.000001000.00000 66 D9 0.03507 -0.01268 0.000001000.00000 67 D10 0.14527 -0.03349 0.000001000.00000 68 D11 0.15965 -0.05869 0.000001000.00000 69 D12 0.15477 -0.04652 0.000001000.00000 70 D13 0.11643 -0.04803 0.000001000.00000 71 D14 0.13081 -0.07323 0.000001000.00000 72 D15 0.12593 -0.06106 0.000001000.00000 73 D16 0.04870 -0.09559 0.000001000.00000 74 D17 -0.08615 0.08077 0.000001000.00000 75 D18 -0.00397 0.03257 0.000001000.00000 76 D19 -0.00330 0.01998 0.000001000.00000 77 D20 0.00216 0.02148 0.000001000.00000 78 D21 0.00283 0.00889 0.000001000.00000 79 D22 -0.01030 -0.01030 0.000001000.00000 80 D23 0.22198 -0.26048 0.000001000.00000 81 D24 0.09382 -0.06767 0.000001000.00000 82 D25 -0.01083 -0.00125 0.000001000.00000 83 D26 0.22144 -0.25144 0.000001000.00000 84 D27 0.09329 -0.05863 0.000001000.00000 85 D28 0.00394 -0.03000 0.000001000.00000 86 D29 -0.01958 0.00444 0.000001000.00000 87 D30 -0.01475 -0.01117 0.000001000.00000 88 D31 -0.11202 0.02102 0.000001000.00000 89 D32 -0.13554 0.05545 0.000001000.00000 90 D33 -0.13071 0.03984 0.000001000.00000 91 D34 -0.08691 0.02457 0.000001000.00000 92 D35 -0.11043 0.05900 0.000001000.00000 93 D36 -0.10560 0.04339 0.000001000.00000 94 D37 -0.00299 0.01855 0.000001000.00000 95 D38 -0.09146 0.13044 0.000001000.00000 96 D39 0.04445 -0.01619 0.000001000.00000 97 D40 0.00459 0.01352 0.000001000.00000 98 D41 -0.09597 0.12582 0.000001000.00000 99 D42 0.03995 -0.02080 0.000001000.00000 100 D43 0.08516 -0.10916 0.000001000.00000 101 D44 0.09725 -0.10957 0.000001000.00000 102 D45 -0.00331 0.00274 0.000001000.00000 103 D46 0.13260 -0.14389 0.000001000.00000 104 D47 -0.04297 0.03990 0.000001000.00000 105 D48 -0.03088 0.03949 0.000001000.00000 106 D49 -0.13144 0.15179 0.000001000.00000 107 D50 0.00448 0.00517 0.000001000.00000 108 D51 0.11515 -0.02319 0.000001000.00000 109 D52 0.18684 -0.07864 0.000001000.00000 110 D53 0.16862 -0.05847 0.000001000.00000 RFO step: Lambda0=1.504036713D-04 Lambda=-1.05589646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02385264 RMS(Int)= 0.00049309 Iteration 2 RMS(Cart)= 0.00045662 RMS(Int)= 0.00020627 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59260 0.00293 0.00000 0.00065 0.00048 2.59308 R2 4.16103 -0.00286 0.00000 0.01035 0.01044 4.17147 R3 2.02818 -0.00040 0.00000 0.00168 0.00152 2.02970 R4 2.03369 -0.00041 0.00000 -0.00119 -0.00119 2.03250 R5 2.62685 -0.00231 0.00000 0.00615 0.00617 2.63301 R6 2.03109 -0.00011 0.00000 -0.00032 -0.00032 2.03078 R7 2.59324 0.00308 0.00000 -0.00113 -0.00094 2.59230 R8 2.03118 -0.00016 0.00000 -0.00039 -0.00039 2.03079 R9 4.13159 -0.00175 0.00000 0.01302 0.01279 4.14438 R10 2.02990 -0.00071 0.00000 0.00067 0.00125 2.03115 R11 2.03286 -0.00024 0.00000 -0.00103 -0.00103 2.03184 R12 2.60169 0.00420 0.00000 0.00037 0.00036 2.60205 R13 4.56895 -0.00206 0.00000 0.00183 0.00171 4.57066 R14 2.02337 0.00015 0.00000 0.00019 0.00019 2.02356 R15 2.03037 -0.00020 0.00000 -0.00052 -0.00052 2.02985 R16 4.55330 -0.00208 0.00000 0.00620 0.00625 4.55955 R17 2.02329 0.00009 0.00000 0.00032 0.00032 2.02361 R18 2.03014 -0.00018 0.00000 -0.00051 -0.00051 2.02963 A1 1.77445 -0.00022 0.00000 0.00317 0.00313 1.77758 A2 2.14239 -0.00122 0.00000 -0.02177 -0.02196 2.12043 A3 2.06356 0.00096 0.00000 0.01326 0.01338 2.07694 A4 1.52960 0.00035 0.00000 -0.00203 -0.00201 1.52759 A5 1.80832 -0.00020 0.00000 -0.00054 -0.00058 1.80774 A6 1.98502 0.00023 0.00000 0.00702 0.00708 1.99211 A7 2.13057 0.00006 0.00000 -0.00820 -0.00848 2.12209 A8 2.06534 0.00013 0.00000 0.00553 0.00566 2.07100 A9 2.06100 -0.00017 0.00000 0.00174 0.00188 2.06288 A10 2.12490 0.00079 0.00000 -0.00837 -0.00828 2.11662 A11 2.06086 -0.00030 0.00000 0.00288 0.00283 2.06369 A12 2.07137 -0.00050 0.00000 0.00512 0.00507 2.07644 A13 1.78509 -0.00037 0.00000 -0.00582 -0.00620 1.77889 A14 2.12702 -0.00070 0.00000 -0.01896 -0.01885 2.10817 A15 2.06927 0.00044 0.00000 0.01631 0.01626 2.08553 A16 1.55200 -0.00010 0.00000 -0.00552 -0.00559 1.54641 A17 1.79043 0.00038 0.00000 0.00409 0.00425 1.79468 A18 1.98687 0.00029 0.00000 0.00514 0.00512 1.99199 A19 1.92599 -0.00057 0.00000 -0.00863 -0.00897 1.91702 A20 1.60602 0.00056 0.00000 0.00192 0.00228 1.60829 A21 1.57298 0.00066 0.00000 -0.00158 -0.00163 1.57135 A22 1.77878 -0.00085 0.00000 -0.03605 -0.03612 1.74266 A23 2.11442 -0.00043 0.00000 -0.01408 -0.01424 2.10018 A24 2.06873 0.00001 0.00000 0.01477 0.01481 2.08354 A25 2.03672 0.00079 0.00000 0.01629 0.01509 2.05181 A26 1.25505 0.00090 0.00000 0.02589 0.02670 1.28175 A27 2.00524 0.00018 0.00000 0.00377 0.00385 2.00909 A28 1.89493 0.00061 0.00000 0.00008 -0.00015 1.89479 A29 1.63892 -0.00044 0.00000 -0.01495 -0.01485 1.62407 A30 1.56204 0.00044 0.00000 0.01360 0.01341 1.57545 A31 1.71865 0.00025 0.00000 -0.00146 -0.00164 1.71701 A32 2.11761 -0.00047 0.00000 -0.01423 -0.01444 2.10317 A33 2.06733 0.00014 0.00000 0.01296 0.01304 2.08037 A34 2.08067 -0.00015 0.00000 -0.01139 -0.01153 2.06914 A35 1.26663 0.00070 0.00000 0.02110 0.02101 1.28764 A36 2.00815 0.00007 0.00000 0.00275 0.00287 2.01101 A37 2.67970 0.00101 0.00000 0.05588 0.05584 2.73554 A38 5.14674 0.00016 0.00000 0.00607 0.00568 5.15242 A39 1.15076 -0.00048 0.00000 0.00233 0.00236 1.15312 D1 1.00616 0.00011 0.00000 0.00885 0.00880 1.01496 D2 -1.88635 0.00005 0.00000 0.01282 0.01278 -1.87357 D3 -0.64756 0.00015 0.00000 0.01489 0.01489 -0.63267 D4 2.74312 0.00009 0.00000 0.01887 0.01887 2.76199 D5 2.97065 0.00015 0.00000 0.01622 0.01629 2.98694 D6 0.07814 0.00009 0.00000 0.02020 0.02027 0.09841 D7 -0.90858 0.00059 0.00000 0.01835 0.01857 -0.89002 D8 1.27205 0.00006 0.00000 -0.00415 -0.00398 1.26807 D9 -3.00255 0.00016 0.00000 -0.00075 -0.00061 -3.00315 D10 1.23782 -0.00061 0.00000 -0.00413 -0.00412 1.23370 D11 -2.86473 -0.00113 0.00000 -0.02663 -0.02667 -2.89140 D12 -0.85614 -0.00104 0.00000 -0.02323 -0.02330 -0.87944 D13 -3.05816 -0.00030 0.00000 0.00257 0.00265 -3.05551 D14 -0.87753 -0.00082 0.00000 -0.01993 -0.01990 -0.89742 D15 1.13107 -0.00073 0.00000 -0.01653 -0.01653 1.11454 D16 1.78663 -0.00016 0.00000 0.00031 0.00036 1.78699 D17 -1.81227 0.00005 0.00000 0.00103 0.00107 -1.81120 D18 0.01675 -0.00034 0.00000 -0.00346 -0.00350 0.01325 D19 -2.87830 -0.00024 0.00000 -0.00253 -0.00251 -2.88081 D20 2.90985 -0.00024 0.00000 -0.00690 -0.00694 2.90291 D21 0.01480 -0.00014 0.00000 -0.00598 -0.00595 0.00886 D22 -1.00840 0.00013 0.00000 -0.01855 -0.01849 -1.02689 D23 0.67529 -0.00044 0.00000 -0.03452 -0.03443 0.64087 D24 -2.96070 -0.00029 0.00000 -0.02702 -0.02690 -2.98760 D25 1.88522 0.00006 0.00000 -0.01980 -0.01981 1.86541 D26 -2.71428 -0.00051 0.00000 -0.03577 -0.03575 -2.75002 D27 -0.06709 -0.00036 0.00000 -0.02827 -0.02822 -0.09531 D28 0.82120 -0.00001 0.00000 0.04723 0.04741 0.86861 D29 -1.35014 0.00037 0.00000 0.06447 0.06466 -1.28547 D30 2.92743 0.00016 0.00000 0.06072 0.06083 2.98826 D31 -1.31570 0.00078 0.00000 0.06879 0.06880 -1.24690 D32 2.79614 0.00116 0.00000 0.08602 0.08605 2.88220 D33 0.79053 0.00094 0.00000 0.08228 0.08222 0.87275 D34 2.97424 0.00048 0.00000 0.06449 0.06453 3.03877 D35 0.80290 0.00086 0.00000 0.08172 0.08178 0.88468 D36 -1.20272 0.00064 0.00000 0.07797 0.07795 -1.12476 D37 0.05236 -0.00051 0.00000 -0.03721 -0.03733 0.01502 D38 -1.81119 -0.00014 0.00000 -0.01042 -0.01074 -1.82193 D39 1.79554 0.00046 0.00000 -0.01495 -0.01522 1.78033 D40 0.03678 -0.00033 0.00000 -0.02569 -0.02531 0.01147 D41 -2.26601 -0.00001 0.00000 0.00216 0.00240 -2.26361 D42 1.34073 0.00060 0.00000 -0.00237 -0.00208 1.33865 D43 1.89453 -0.00045 0.00000 -0.04882 -0.04853 1.84600 D44 2.33377 -0.00040 0.00000 -0.04988 -0.04965 2.28411 D45 0.03098 -0.00008 0.00000 -0.02202 -0.02194 0.00904 D46 -2.64547 0.00052 0.00000 -0.02656 -0.02642 -2.67189 D47 -1.72418 -0.00097 0.00000 -0.03706 -0.03679 -1.76097 D48 -1.28494 -0.00092 0.00000 -0.03812 -0.03791 -1.32285 D49 2.69546 -0.00060 0.00000 -0.01027 -0.01020 2.68526 D50 0.01901 0.00000 0.00000 -0.01480 -0.01468 0.00433 D51 -2.00846 -0.00080 0.00000 -0.00357 -0.00347 -2.01193 D52 0.31776 -0.00133 0.00000 -0.03258 -0.03244 0.28533 D53 2.22813 -0.00089 0.00000 -0.01769 -0.01771 2.21042 Item Value Threshold Converged? Maximum Force 0.004196 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.102808 0.001800 NO RMS Displacement 0.023957 0.001200 NO Predicted change in Energy=-4.917566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562208 1.071515 -0.424894 2 6 0 -1.591752 0.200756 -0.679340 3 6 0 -2.112801 -0.623970 0.315500 4 6 0 -1.626355 -0.587807 1.597630 5 6 0 0.488246 -1.083873 1.294101 6 6 0 1.015872 -0.291694 0.299089 7 1 0 -1.317503 0.340411 2.042935 8 1 0 -1.946394 -1.330347 2.306338 9 1 0 -2.737006 -1.446828 0.018603 10 1 0 -1.842861 -0.015856 -1.701532 11 1 0 -0.482567 1.587180 0.513921 12 1 0 -0.096005 1.582660 -1.248423 13 1 0 1.196532 -0.693291 -0.677025 14 1 0 0.261080 -2.112703 1.102884 15 1 0 0.692263 -0.845373 2.321377 16 1 0 1.626549 0.549930 0.567953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372198 0.000000 3 C 2.413958 1.393331 0.000000 4 C 2.824245 2.409901 1.371786 0.000000 5 C 2.950270 3.141836 2.816845 2.193113 0.000000 6 C 2.207449 2.828345 3.146311 2.958928 1.376947 7 H 2.682380 2.739617 2.132267 1.074838 2.418691 8 H 3.891598 3.374066 2.118984 1.075201 2.648178 9 H 3.356856 2.124444 1.074650 2.113005 3.487245 10 H 2.110036 1.074640 2.123932 3.355365 3.943163 11 H 1.074070 2.139237 2.754309 2.685749 2.947148 12 H 1.075553 2.114421 3.373802 3.892675 3.730438 13 H 2.504252 2.928115 3.455662 3.626827 2.130624 14 H 3.626452 3.458526 2.910603 2.476387 1.070822 15 H 3.576333 3.913491 3.455568 2.442568 1.074152 16 H 2.459361 3.469168 3.927406 3.596674 2.119513 6 7 8 9 10 6 C 0.000000 7 H 2.980804 0.000000 8 H 3.725972 1.804528 0.000000 9 H 3.936635 3.050759 2.423296 0.000000 10 H 3.500132 3.797889 4.219197 2.409572 0.000000 11 H 2.412808 2.142296 3.723911 3.812222 3.054235 12 H 2.672876 3.724013 4.954379 4.214029 2.410823 13 H 1.070848 3.845399 4.379986 4.065026 3.278177 14 H 2.128819 3.064864 2.633121 3.256927 4.085105 15 H 2.121540 2.350058 2.682898 4.174254 4.826877 16 H 1.074032 3.299532 4.395833 4.830055 4.184194 11 12 13 14 15 11 H 0.000000 12 H 1.804247 0.000000 13 H 3.072177 2.679011 0.000000 14 H 3.819558 4.394526 2.461275 0.000000 15 H 3.250298 4.388642 3.044311 1.810186 0.000000 16 H 2.350996 2.707941 1.811210 3.039782 2.427809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419882 -1.412809 0.493084 2 6 0 1.295990 -0.698151 -0.284492 3 6 0 1.294264 0.695148 -0.293787 4 6 0 0.424057 1.411429 0.488183 5 6 0 -1.521657 0.690398 -0.221788 6 6 0 -1.531960 -0.686407 -0.238683 7 1 0 0.161375 1.070695 1.473158 8 1 0 0.346936 2.475693 0.356078 9 1 0 1.818544 1.199030 -1.085056 10 1 0 1.828713 -1.210434 -1.064635 11 1 0 0.128650 -1.071347 1.468899 12 1 0 0.357409 -2.478670 0.363269 13 1 0 -1.447954 -1.219283 -1.163725 14 1 0 -1.437705 1.241813 -1.135875 15 1 0 -2.008492 1.211179 0.581692 16 1 0 -2.030932 -1.216334 0.551095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417148 3.6318718 2.3573255 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5111362102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 -0.000644 0.000448 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602908058 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002827853 0.002001268 -0.000625302 2 6 -0.001275799 -0.003481513 0.001743881 3 6 0.001041605 0.001742866 -0.003650898 4 6 0.000899438 0.000260368 0.003273756 5 6 -0.004571881 0.000230237 0.003600086 6 6 -0.002748641 0.005978193 -0.001023554 7 1 0.001667540 -0.002235756 -0.002216799 8 1 0.000006027 0.000334503 -0.000063394 9 1 -0.000101697 0.000186211 0.000114805 10 1 -0.000097735 0.000045188 0.000083493 11 1 -0.000022685 -0.003099665 -0.000775301 12 1 0.000287718 0.000140714 0.000766738 13 1 -0.000511554 -0.000394166 0.000067785 14 1 0.000295746 -0.000064557 -0.000447608 15 1 0.001437639 -0.001020367 -0.000281891 16 1 0.000866427 -0.000623525 -0.000565797 ------------------------------------------------------------------- Cartesian Forces: Max 0.005978193 RMS 0.001857600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527905 RMS 0.000641900 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01714 0.00685 0.01670 0.01898 0.02267 Eigenvalues --- 0.02464 0.03980 0.04779 0.05106 0.05354 Eigenvalues --- 0.05726 0.06119 0.06297 0.07277 0.07508 Eigenvalues --- 0.07856 0.08024 0.08733 0.09180 0.10434 Eigenvalues --- 0.10585 0.11215 0.11824 0.15213 0.15628 Eigenvalues --- 0.15863 0.17191 0.19028 0.33573 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37231 0.37233 0.41219 0.50133 0.53521 Eigenvalues --- 0.58564 0.612221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D23 A16 A4 1 0.36503 0.35496 -0.25137 -0.24075 -0.23978 D26 A39 D4 A38 D3 1 -0.23957 0.23020 0.22481 -0.21899 0.21588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01902 -0.07845 -0.00124 -0.01714 2 R2 -0.12340 0.36503 0.00122 0.00685 3 R3 0.01259 0.00943 -0.00007 0.01670 4 R4 0.00020 0.00188 0.00012 0.01898 5 R5 -0.03522 0.09257 -0.00003 0.02267 6 R6 0.00017 0.00312 -0.00038 0.02464 7 R7 -0.00526 -0.08863 -0.00070 0.03980 8 R8 0.00017 0.00396 0.00057 0.04779 9 R9 -0.16399 0.35496 -0.00031 0.05106 10 R10 0.02022 0.00996 0.00010 0.05354 11 R11 0.00019 -0.00014 0.00005 0.05726 12 R12 0.03171 -0.08747 0.00110 0.06119 13 R13 0.23184 -0.12104 0.00038 0.06297 14 R14 -0.00077 -0.00295 0.00039 0.07277 15 R15 -0.00065 0.00104 0.00014 0.07508 16 R16 0.25023 -0.11408 -0.00077 0.07856 17 R17 -0.00077 -0.00053 0.00050 0.08024 18 R18 -0.00066 -0.00049 -0.00042 0.08733 19 A1 -0.07130 0.04150 0.00094 0.09180 20 A2 0.08546 0.01929 -0.00035 0.10434 21 A3 -0.05954 0.02014 -0.00123 0.10585 22 A4 0.19170 -0.23978 -0.00192 0.11215 23 A5 0.00797 0.01691 -0.00034 0.11824 24 A6 -0.07567 0.03890 -0.00127 0.15213 25 A7 0.03971 0.00140 -0.00106 0.15628 26 A8 -0.01958 0.00909 -0.00251 0.15863 27 A9 -0.01851 -0.01207 -0.00040 0.17191 28 A10 0.01360 0.01094 0.00080 0.19028 29 A11 -0.00647 -0.01699 -0.00228 0.33573 30 A12 -0.00742 0.00912 0.00014 0.37000 31 A13 -0.04431 0.04828 -0.00007 0.37000 32 A14 0.07330 0.00925 0.00015 0.37001 33 A15 -0.05000 0.01936 -0.00017 0.37002 34 A16 0.20108 -0.24075 -0.00036 0.37228 35 A17 -0.04332 0.01206 0.00005 0.37230 36 A18 -0.06864 0.05015 0.00009 0.37231 37 A19 0.00854 -0.01927 -0.00035 0.37233 38 A20 0.06725 -0.09649 0.00158 0.41219 39 A21 0.04110 -0.00987 0.00065 0.50133 40 A22 0.05946 -0.01458 0.00350 0.53521 41 A23 -0.00846 0.02141 -0.00024 0.58564 42 A24 -0.03477 0.01909 -0.00134 0.61222 43 A25 0.03249 -0.08286 0.000001000.00000 44 A26 0.00355 -0.01973 0.000001000.00000 45 A27 -0.00830 0.01585 0.000001000.00000 46 A28 0.03030 -0.01081 0.000001000.00000 47 A29 0.05969 -0.08289 0.000001000.00000 48 A30 0.03289 -0.03583 0.000001000.00000 49 A31 0.09426 -0.02853 0.000001000.00000 50 A32 -0.01872 0.02225 0.000001000.00000 51 A33 -0.02678 0.01970 0.000001000.00000 52 A34 0.02003 -0.06658 0.000001000.00000 53 A35 -0.01239 -0.02448 0.000001000.00000 54 A36 -0.00874 0.01505 0.000001000.00000 55 A37 -0.27826 0.19931 0.000001000.00000 56 A38 0.14495 -0.21899 0.000001000.00000 57 A39 -0.17165 0.23020 0.000001000.00000 58 D1 -0.00248 -0.04088 0.000001000.00000 59 D2 -0.00696 -0.03195 0.000001000.00000 60 D3 -0.20971 0.21588 0.000001000.00000 61 D4 -0.21418 0.22481 0.000001000.00000 62 D5 -0.06949 0.01798 0.000001000.00000 63 D6 -0.07397 0.02691 0.000001000.00000 64 D7 0.02075 -0.00675 0.000001000.00000 65 D8 0.03519 -0.02191 0.000001000.00000 66 D9 0.03026 -0.01154 0.000001000.00000 67 D10 0.14487 -0.03642 0.000001000.00000 68 D11 0.15931 -0.05159 0.000001000.00000 69 D12 0.15437 -0.04122 0.000001000.00000 70 D13 0.11442 -0.05413 0.000001000.00000 71 D14 0.12886 -0.06929 0.000001000.00000 72 D15 0.12392 -0.05892 0.000001000.00000 73 D16 0.04227 -0.09756 0.000001000.00000 74 D17 -0.09023 0.08699 0.000001000.00000 75 D18 -0.00451 0.03413 0.000001000.00000 76 D19 -0.00204 0.01884 0.000001000.00000 77 D20 -0.00025 0.02819 0.000001000.00000 78 D21 0.00222 0.01290 0.000001000.00000 79 D22 -0.01564 0.00393 0.000001000.00000 80 D23 0.21702 -0.25137 0.000001000.00000 81 D24 0.09196 -0.05363 0.000001000.00000 82 D25 -0.01796 0.01573 0.000001000.00000 83 D26 0.21469 -0.23957 0.000001000.00000 84 D27 0.08963 -0.04183 0.000001000.00000 85 D28 0.00768 -0.06205 0.000001000.00000 86 D29 -0.01616 -0.03606 0.000001000.00000 87 D30 -0.01080 -0.04976 0.000001000.00000 88 D31 -0.10986 -0.02047 0.000001000.00000 89 D32 -0.13370 0.00552 0.000001000.00000 90 D33 -0.12833 -0.00818 0.000001000.00000 91 D34 -0.08400 -0.01542 0.000001000.00000 92 D35 -0.10784 0.01057 0.000001000.00000 93 D36 -0.10248 -0.00313 0.000001000.00000 94 D37 -0.00356 0.04205 0.000001000.00000 95 D38 -0.09095 0.14336 0.000001000.00000 96 D39 0.04410 -0.00003 0.000001000.00000 97 D40 0.00245 0.02903 0.000001000.00000 98 D41 -0.09631 0.12924 0.000001000.00000 99 D42 0.03874 -0.01414 0.000001000.00000 100 D43 0.08360 -0.08303 0.000001000.00000 101 D44 0.09497 -0.08194 0.000001000.00000 102 D45 -0.00379 0.01828 0.000001000.00000 103 D46 0.13126 -0.12511 0.000001000.00000 104 D47 -0.04345 0.05761 0.000001000.00000 105 D48 -0.03208 0.05870 0.000001000.00000 106 D49 -0.13084 0.15892 0.000001000.00000 107 D50 0.00421 0.01553 0.000001000.00000 108 D51 0.11538 -0.02825 0.000001000.00000 109 D52 0.18513 -0.06854 0.000001000.00000 110 D53 0.16709 -0.05565 0.000001000.00000 RFO step: Lambda0=8.956015097D-05 Lambda=-4.39950847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01510309 RMS(Int)= 0.00022234 Iteration 2 RMS(Cart)= 0.00020211 RMS(Int)= 0.00009508 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59308 0.00144 0.00000 -0.00295 -0.00297 2.59011 R2 4.17147 -0.00215 0.00000 0.01187 0.01195 4.18342 R3 2.02970 -0.00105 0.00000 -0.00167 -0.00169 2.02801 R4 2.03250 -0.00040 0.00000 -0.00167 -0.00167 2.03083 R5 2.63301 -0.00227 0.00000 0.00202 0.00206 2.63507 R6 2.03078 -0.00007 0.00000 -0.00010 -0.00010 2.03068 R7 2.59230 0.00199 0.00000 -0.00249 -0.00243 2.58987 R8 2.03079 -0.00012 0.00000 -0.00020 -0.00020 2.03059 R9 4.14438 -0.00124 0.00000 0.01573 0.01565 4.16003 R10 2.03115 -0.00140 0.00000 -0.00239 -0.00214 2.02900 R11 2.03184 -0.00027 0.00000 -0.00137 -0.00137 2.03047 R12 2.60205 0.00253 0.00000 -0.00168 -0.00171 2.60035 R13 4.57066 -0.00187 0.00000 -0.03049 -0.03058 4.54008 R14 2.02356 0.00008 0.00000 0.00010 0.00010 2.02366 R15 2.02985 -0.00022 0.00000 -0.00089 -0.00089 2.02896 R16 4.55955 -0.00188 0.00000 -0.02624 -0.02627 4.53327 R17 2.02361 0.00000 0.00000 0.00005 0.00005 2.02366 R18 2.02963 -0.00014 0.00000 -0.00067 -0.00067 2.02895 A1 1.77758 -0.00055 0.00000 0.00044 0.00028 1.77786 A2 2.12043 -0.00051 0.00000 -0.01015 -0.01033 2.11010 A3 2.07694 0.00065 0.00000 0.01101 0.01106 2.08800 A4 1.52759 0.00025 0.00000 -0.01951 -0.01950 1.50809 A5 1.80774 -0.00010 0.00000 0.00064 0.00067 1.80841 A6 1.99211 0.00001 0.00000 0.00653 0.00650 1.99861 A7 2.12209 0.00021 0.00000 -0.00189 -0.00198 2.12011 A8 2.07100 0.00002 0.00000 0.00428 0.00430 2.07530 A9 2.06288 -0.00015 0.00000 0.00023 0.00025 2.06313 A10 2.11662 0.00075 0.00000 0.00007 0.00008 2.11670 A11 2.06369 -0.00025 0.00000 -0.00029 -0.00031 2.06338 A12 2.07644 -0.00046 0.00000 0.00219 0.00217 2.07861 A13 1.77889 -0.00062 0.00000 -0.00475 -0.00493 1.77396 A14 2.10817 -0.00009 0.00000 -0.00445 -0.00465 2.10353 A15 2.08553 0.00020 0.00000 0.00892 0.00890 2.09443 A16 1.54641 -0.00009 0.00000 -0.02367 -0.02364 1.52277 A17 1.79468 0.00031 0.00000 0.00542 0.00547 1.80014 A18 1.99199 0.00009 0.00000 0.00553 0.00549 1.99748 A19 1.91702 -0.00057 0.00000 -0.00648 -0.00663 1.91039 A20 1.60829 0.00047 0.00000 -0.00362 -0.00348 1.60481 A21 1.57135 0.00059 0.00000 0.00469 0.00465 1.57600 A22 1.74266 -0.00049 0.00000 -0.02194 -0.02201 1.72065 A23 2.10018 -0.00020 0.00000 -0.00735 -0.00745 2.09273 A24 2.08354 -0.00004 0.00000 0.00848 0.00852 2.09206 A25 2.05181 0.00037 0.00000 0.00504 0.00457 2.05638 A26 1.28175 0.00070 0.00000 0.01967 0.01999 1.30174 A27 2.00909 0.00004 0.00000 0.00169 0.00172 2.01082 A28 1.89479 0.00063 0.00000 0.00360 0.00348 1.89827 A29 1.62407 -0.00043 0.00000 -0.01747 -0.01740 1.60666 A30 1.57545 0.00020 0.00000 0.01124 0.01111 1.58656 A31 1.71701 0.00052 0.00000 0.00441 0.00435 1.72136 A32 2.10317 -0.00024 0.00000 -0.00838 -0.00847 2.09470 A33 2.08037 0.00006 0.00000 0.00870 0.00869 2.08905 A34 2.06914 -0.00042 0.00000 -0.01403 -0.01408 2.05506 A35 1.28764 0.00038 0.00000 0.01269 0.01264 1.30028 A36 2.01101 0.00000 0.00000 0.00109 0.00118 2.01219 A37 2.73554 0.00045 0.00000 0.03936 0.03926 2.77480 A38 5.15242 -0.00018 0.00000 -0.01595 -0.01620 5.13622 A39 1.15312 -0.00021 0.00000 0.01748 0.01755 1.17067 D1 1.01496 0.00027 0.00000 0.00428 0.00433 1.01929 D2 -1.87357 -0.00009 0.00000 -0.00779 -0.00778 -1.88135 D3 -0.63267 0.00044 0.00000 0.03004 0.03004 -0.60263 D4 2.76199 0.00009 0.00000 0.01797 0.01793 2.77991 D5 2.98694 0.00007 0.00000 0.01048 0.01053 2.99747 D6 0.09841 -0.00029 0.00000 -0.00159 -0.00158 0.09683 D7 -0.89002 0.00034 0.00000 0.01967 0.01974 -0.87027 D8 1.26807 0.00006 0.00000 0.00388 0.00393 1.27200 D9 -3.00315 0.00006 0.00000 0.00513 0.00515 -2.99801 D10 1.23370 -0.00017 0.00000 0.00501 0.00503 1.23872 D11 -2.89140 -0.00044 0.00000 -0.01078 -0.01079 -2.90219 D12 -0.87944 -0.00044 0.00000 -0.00953 -0.00957 -0.88901 D13 -3.05551 -0.00010 0.00000 0.00700 0.00705 -3.04846 D14 -0.89742 -0.00038 0.00000 -0.00880 -0.00876 -0.90618 D15 1.11454 -0.00038 0.00000 -0.00755 -0.00754 1.10699 D16 1.78699 -0.00053 0.00000 -0.01245 -0.01230 1.77469 D17 -1.81120 0.00000 0.00000 0.00766 0.00773 -1.80346 D18 0.01325 -0.00035 0.00000 -0.00796 -0.00799 0.00526 D19 -2.88081 -0.00050 0.00000 -0.01734 -0.01736 -2.89816 D20 2.90291 0.00003 0.00000 0.00462 0.00460 2.90752 D21 0.00886 -0.00012 0.00000 -0.00476 -0.00476 0.00410 D22 -1.02689 -0.00005 0.00000 -0.00496 -0.00501 -1.03190 D23 0.64087 -0.00057 0.00000 -0.03738 -0.03736 0.60350 D24 -2.98760 -0.00010 0.00000 -0.01246 -0.01244 -3.00004 D25 1.86541 0.00013 0.00000 0.00414 0.00409 1.86949 D26 -2.75002 -0.00039 0.00000 -0.02828 -0.02827 -2.77829 D27 -0.09531 0.00008 0.00000 -0.00336 -0.00334 -0.09865 D28 0.86861 -0.00010 0.00000 0.02688 0.02698 0.89560 D29 -1.28547 0.00006 0.00000 0.03846 0.03855 -1.24693 D30 2.98826 -0.00002 0.00000 0.03664 0.03670 3.02497 D31 -1.24690 0.00008 0.00000 0.03742 0.03739 -1.20951 D32 2.88220 0.00024 0.00000 0.04899 0.04895 2.93115 D33 0.87275 0.00016 0.00000 0.04717 0.04711 0.91986 D34 3.03877 -0.00001 0.00000 0.03697 0.03699 3.07576 D35 0.88468 0.00015 0.00000 0.04855 0.04855 0.93323 D36 -1.12476 0.00007 0.00000 0.04673 0.04671 -1.07806 D37 0.01502 -0.00036 0.00000 -0.02742 -0.02747 -0.01245 D38 -1.82193 -0.00013 0.00000 -0.00355 -0.00369 -1.82562 D39 1.78033 0.00031 0.00000 -0.00735 -0.00746 1.77287 D40 0.01147 -0.00021 0.00000 -0.01896 -0.01882 -0.00736 D41 -2.26361 0.00005 0.00000 0.00187 0.00200 -2.26161 D42 1.33865 0.00050 0.00000 -0.00194 -0.00178 1.33688 D43 1.84600 -0.00026 0.00000 -0.04047 -0.04035 1.80565 D44 2.28411 -0.00030 0.00000 -0.03742 -0.03738 2.24674 D45 0.00904 -0.00003 0.00000 -0.01660 -0.01656 -0.00752 D46 -2.67189 0.00041 0.00000 -0.02040 -0.02033 -2.69222 D47 -1.76097 -0.00072 0.00000 -0.03317 -0.03306 -1.79403 D48 -1.32285 -0.00075 0.00000 -0.03013 -0.03009 -1.35295 D49 2.68526 -0.00048 0.00000 -0.00930 -0.00928 2.67598 D50 0.00433 -0.00004 0.00000 -0.01310 -0.01305 -0.00872 D51 -2.01193 -0.00041 0.00000 0.00254 0.00259 -2.00934 D52 0.28533 -0.00057 0.00000 -0.01434 -0.01426 0.27107 D53 2.21042 -0.00035 0.00000 -0.00557 -0.00560 2.20482 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.066921 0.001800 NO RMS Displacement 0.015131 0.001200 NO Predicted change in Energy=-1.826006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568932 1.069392 -0.431584 2 6 0 -1.589931 0.190715 -0.684769 3 6 0 -2.112287 -0.626616 0.316990 4 6 0 -1.628523 -0.579191 1.598394 5 6 0 0.490979 -1.089145 1.292146 6 6 0 1.019853 -0.281051 0.311955 7 1 0 -1.290820 0.348828 2.019791 8 1 0 -1.952183 -1.304495 2.322053 9 1 0 -2.742283 -1.447150 0.026352 10 1 0 -1.842486 -0.032031 -1.705232 11 1 0 -0.493775 1.568903 0.515280 12 1 0 -0.099150 1.587501 -1.247536 13 1 0 1.197911 -0.674140 -0.668124 14 1 0 0.251464 -2.109279 1.071399 15 1 0 0.696184 -0.880785 2.325231 16 1 0 1.629068 0.559254 0.586773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370626 0.000000 3 C 2.412209 1.394420 0.000000 4 C 2.821590 2.409788 1.370501 0.000000 5 C 2.958706 3.142678 2.818130 2.201393 0.000000 6 C 2.213772 2.833196 3.151149 2.959343 1.376044 7 H 2.655103 2.725640 2.127400 1.073703 2.402507 8 H 3.889889 3.377552 2.122600 1.074478 2.660099 9 H 3.356508 2.125138 1.074543 2.113086 3.490614 10 H 2.111220 1.074590 2.125019 3.355459 3.942946 11 H 1.073178 2.130981 2.734814 2.659906 2.939129 12 H 1.074667 2.118996 3.376799 3.890097 3.736666 13 H 2.493510 2.918958 3.454000 3.624203 2.124768 14 H 3.610535 3.429991 2.890457 2.480574 1.070874 15 H 3.606070 3.928682 3.461957 2.454285 1.073679 16 H 2.475580 3.480603 3.934057 3.596016 2.123680 6 7 8 9 10 6 C 0.000000 7 H 2.941541 0.000000 8 H 3.731076 1.806167 0.000000 9 H 3.949054 3.050587 2.432047 0.000000 10 H 3.510561 3.784863 4.224952 2.410515 0.000000 11 H 2.398904 2.094616 3.694293 3.793602 3.051669 12 H 2.678744 3.691858 4.953719 4.221143 2.423136 13 H 1.070877 3.803305 4.388803 4.074919 3.275959 14 H 2.123581 3.052930 2.658547 3.239299 4.050835 15 H 2.125494 2.356572 2.682049 4.174766 4.838374 16 H 1.073676 3.259381 4.394327 4.842359 4.201737 11 12 13 14 15 11 H 0.000000 12 H 1.806542 0.000000 13 H 3.048522 2.670788 0.000000 14 H 3.793900 4.377965 2.445675 0.000000 15 H 3.270000 4.414709 3.042139 1.810820 0.000000 16 H 2.351800 2.721897 1.811608 3.041994 2.442585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429259 -1.412673 0.490387 2 6 0 1.296727 -0.694582 -0.290932 3 6 0 1.292426 0.699831 -0.291290 4 6 0 0.422946 1.408904 0.495789 5 6 0 -1.525074 0.687627 -0.232981 6 6 0 -1.535745 -0.688364 -0.227196 7 1 0 0.139042 1.040551 1.463545 8 1 0 0.345564 2.474900 0.385477 9 1 0 1.821979 1.209421 -1.075212 10 1 0 1.832719 -1.201069 -1.072551 11 1 0 0.132560 -1.054046 1.457375 12 1 0 0.364809 -2.478761 0.371171 13 1 0 -1.442277 -1.228702 -1.147019 14 1 0 -1.416264 1.216812 -1.157587 15 1 0 -2.024212 1.229465 0.548082 16 1 0 -2.037158 -1.213033 0.564061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4479286 3.6219244 2.3555311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5232735174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000050 0.000475 -0.001094 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603133502 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476774 0.001514753 0.000433143 2 6 -0.000187838 -0.001444416 0.000519205 3 6 0.000395490 0.000555928 -0.001381333 4 6 0.000069332 0.001434193 0.001482551 5 6 -0.001732164 0.000063683 0.001055107 6 6 -0.001516273 0.001797617 -0.000349831 7 1 0.000605849 -0.001990388 -0.000896165 8 1 -0.000072086 -0.000096964 -0.000198836 9 1 -0.000041728 0.000024692 0.000253488 10 1 0.000105491 0.000072175 0.000034032 11 1 0.000356284 -0.001547432 -0.001150960 12 1 0.000241046 0.000003860 0.000296940 13 1 -0.000168277 0.000156249 -0.000040396 14 1 0.000342878 -0.000107854 0.000181733 15 1 0.000733850 -0.000219757 -0.000101425 16 1 0.000391372 -0.000216341 -0.000137253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990388 RMS 0.000813934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001375624 RMS 0.000310996 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01667 0.00742 0.01669 0.01927 0.02264 Eigenvalues --- 0.02452 0.03935 0.04805 0.05142 0.05275 Eigenvalues --- 0.05676 0.06089 0.06287 0.07374 0.07461 Eigenvalues --- 0.07885 0.08037 0.08748 0.09136 0.10383 Eigenvalues --- 0.10548 0.11162 0.11834 0.15237 0.15651 Eigenvalues --- 0.15815 0.17208 0.18993 0.33548 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37227 0.37230 Eigenvalues --- 0.37231 0.37232 0.41203 0.50090 0.53521 Eigenvalues --- 0.58787 0.612961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D23 A16 A4 1 0.35916 0.35242 -0.24802 -0.24287 -0.24054 D26 A39 A38 D4 D3 1 -0.23626 0.23266 -0.22770 0.22455 0.21699 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01948 -0.07789 -0.00017 -0.01667 2 R2 -0.12150 0.35916 0.00038 0.00742 3 R3 0.01284 0.00655 -0.00006 0.01669 4 R4 0.00021 0.00175 0.00020 0.01927 5 R5 -0.03561 0.09079 -0.00011 0.02264 6 R6 0.00021 0.00292 -0.00013 0.02452 7 R7 -0.00569 -0.08665 -0.00030 0.03935 8 R8 0.00021 0.00384 0.00010 0.04805 9 R9 -0.16040 0.35242 -0.00002 0.05142 10 R10 0.01836 0.00722 -0.00014 0.05275 11 R11 0.00020 -0.00004 0.00002 0.05676 12 R12 0.03216 -0.08585 0.00063 0.06089 13 R13 0.24159 -0.13274 0.00017 0.06287 14 R14 -0.00078 -0.00303 -0.00001 0.07374 15 R15 -0.00065 0.00121 0.00037 0.07461 16 R16 0.25965 -0.12535 0.00045 0.07885 17 R17 -0.00078 -0.00072 -0.00017 0.08037 18 R18 -0.00065 -0.00032 -0.00032 0.08748 19 A1 -0.07377 0.03825 0.00056 0.09136 20 A2 0.08945 0.01978 -0.00015 0.10383 21 A3 -0.05950 0.01992 -0.00031 0.10548 22 A4 0.19454 -0.24054 -0.00077 0.11162 23 A5 0.00846 0.01554 -0.00011 0.11834 24 A6 -0.07705 0.03733 -0.00070 0.15237 25 A7 0.03909 0.00311 -0.00032 0.15651 26 A8 -0.01926 0.00715 -0.00131 0.15815 27 A9 -0.01855 -0.01150 -0.00044 0.17208 28 A10 0.01228 0.01457 0.00045 0.18993 29 A11 -0.00591 -0.01680 -0.00051 0.33548 30 A12 -0.00688 0.00515 -0.00005 0.37000 31 A13 -0.04692 0.04852 -0.00002 0.37000 32 A14 0.07676 0.01232 0.00002 0.37001 33 A15 -0.04904 0.01381 0.00000 0.37002 34 A16 0.20340 -0.24287 -0.00015 0.37227 35 A17 -0.04281 0.01131 0.00002 0.37230 36 A18 -0.06967 0.04962 0.00006 0.37231 37 A19 0.00726 -0.01870 -0.00004 0.37232 38 A20 0.06724 -0.09535 0.00056 0.41203 39 A21 0.04161 -0.00577 0.00029 0.50090 40 A22 0.05729 -0.00721 0.00142 0.53521 41 A23 -0.00734 0.02470 -0.00064 0.58787 42 A24 -0.03423 0.01397 -0.00159 0.61296 43 A25 0.03634 -0.08630 0.000001000.00000 44 A26 0.00201 -0.02160 0.000001000.00000 45 A27 -0.00876 0.01394 0.000001000.00000 46 A28 0.02950 -0.00693 0.000001000.00000 47 A29 0.05928 -0.08150 0.000001000.00000 48 A30 0.03380 -0.03856 0.000001000.00000 49 A31 0.09370 -0.02521 0.000001000.00000 50 A32 -0.01747 0.02482 0.000001000.00000 51 A33 -0.02737 0.01664 0.000001000.00000 52 A34 0.02116 -0.06756 0.000001000.00000 53 A35 -0.01257 -0.02654 0.000001000.00000 54 A36 -0.00869 0.01363 0.000001000.00000 55 A37 -0.27837 0.18848 0.000001000.00000 56 A38 0.15107 -0.22770 0.000001000.00000 57 A39 -0.17521 0.23266 0.000001000.00000 58 D1 0.00156 -0.04116 0.000001000.00000 59 D2 -0.00182 -0.03361 0.000001000.00000 60 D3 -0.20650 0.21699 0.000001000.00000 61 D4 -0.20989 0.22455 0.000001000.00000 62 D5 -0.06852 0.01479 0.000001000.00000 63 D6 -0.07191 0.02235 0.000001000.00000 64 D7 0.01754 -0.01101 0.000001000.00000 65 D8 0.03155 -0.02062 0.000001000.00000 66 D9 0.02648 -0.01160 0.000001000.00000 67 D10 0.14550 -0.03861 0.000001000.00000 68 D11 0.15951 -0.04821 0.000001000.00000 69 D12 0.15444 -0.03919 0.000001000.00000 70 D13 0.11269 -0.05664 0.000001000.00000 71 D14 0.12670 -0.06625 0.000001000.00000 72 D15 0.12163 -0.05723 0.000001000.00000 73 D16 0.03561 -0.09806 0.000001000.00000 74 D17 -0.09422 0.09042 0.000001000.00000 75 D18 -0.00485 0.03337 0.000001000.00000 76 D19 -0.00142 0.01882 0.000001000.00000 77 D20 -0.00166 0.02834 0.000001000.00000 78 D21 0.00178 0.01379 0.000001000.00000 79 D22 -0.01946 0.00777 0.000001000.00000 80 D23 0.21227 -0.24802 0.000001000.00000 81 D24 0.09011 -0.04732 0.000001000.00000 82 D25 -0.02277 0.01954 0.000001000.00000 83 D26 0.20897 -0.23626 0.000001000.00000 84 D27 0.08681 -0.03555 0.000001000.00000 85 D28 0.01046 -0.07184 0.000001000.00000 86 D29 -0.01317 -0.05171 0.000001000.00000 87 D30 -0.00754 -0.06335 0.000001000.00000 88 D31 -0.10788 -0.03643 0.000001000.00000 89 D32 -0.13151 -0.01630 0.000001000.00000 90 D33 -0.12588 -0.02794 0.000001000.00000 91 D34 -0.08167 -0.03107 0.000001000.00000 92 D35 -0.10530 -0.01094 0.000001000.00000 93 D36 -0.09967 -0.02258 0.000001000.00000 94 D37 -0.00443 0.05088 0.000001000.00000 95 D38 -0.09028 0.14569 0.000001000.00000 96 D39 0.04410 0.00621 0.000001000.00000 97 D40 0.00069 0.03450 0.000001000.00000 98 D41 -0.09728 0.12995 0.000001000.00000 99 D42 0.03711 -0.00953 0.000001000.00000 100 D43 0.08159 -0.06954 0.000001000.00000 101 D44 0.09370 -0.07018 0.000001000.00000 102 D45 -0.00427 0.02527 0.000001000.00000 103 D46 0.13012 -0.11421 0.000001000.00000 104 D47 -0.04471 0.06373 0.000001000.00000 105 D48 -0.03260 0.06309 0.000001000.00000 106 D49 -0.13056 0.15854 0.000001000.00000 107 D50 0.00382 0.01905 0.000001000.00000 108 D51 0.11593 -0.03153 0.000001000.00000 109 D52 0.18412 -0.06396 0.000001000.00000 110 D53 0.16646 -0.05410 0.000001000.00000 RFO step: Lambda0=1.674896841D-06 Lambda=-7.61272822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509834 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59011 0.00047 0.00000 0.00006 0.00007 2.59018 R2 4.18342 -0.00080 0.00000 -0.00309 -0.00309 4.18033 R3 2.02801 -0.00115 0.00000 -0.00252 -0.00252 2.02549 R4 2.03083 -0.00012 0.00000 -0.00056 -0.00056 2.03026 R5 2.63507 -0.00055 0.00000 -0.00016 -0.00015 2.63492 R6 2.03068 -0.00007 0.00000 -0.00023 -0.00023 2.03045 R7 2.58987 0.00071 0.00000 0.00070 0.00070 2.59057 R8 2.03059 -0.00006 0.00000 -0.00019 -0.00019 2.03040 R9 4.16003 -0.00019 0.00000 0.00111 0.00110 4.16113 R10 2.02900 -0.00138 0.00000 -0.00306 -0.00305 2.02595 R11 2.03047 -0.00005 0.00000 -0.00030 -0.00030 2.03017 R12 2.60035 0.00089 0.00000 0.00081 0.00080 2.60115 R13 4.54008 -0.00082 0.00000 -0.01491 -0.01490 4.52518 R14 2.02366 -0.00001 0.00000 -0.00004 -0.00004 2.02362 R15 2.02896 0.00000 0.00000 -0.00008 -0.00008 2.02888 R16 4.53327 -0.00084 0.00000 -0.01254 -0.01255 4.52073 R17 2.02366 -0.00005 0.00000 -0.00014 -0.00014 2.02353 R18 2.02895 0.00002 0.00000 -0.00002 -0.00002 2.02894 A1 1.77786 -0.00043 0.00000 -0.00283 -0.00284 1.77502 A2 2.11010 -0.00010 0.00000 -0.00200 -0.00203 2.10807 A3 2.08800 0.00032 0.00000 0.00418 0.00418 2.09218 A4 1.50809 0.00017 0.00000 -0.00471 -0.00471 1.50338 A5 1.80841 -0.00008 0.00000 -0.00110 -0.00109 1.80732 A6 1.99861 -0.00008 0.00000 0.00135 0.00134 1.99995 A7 2.12011 0.00010 0.00000 0.00047 0.00045 2.12057 A8 2.07530 -0.00013 0.00000 -0.00009 -0.00009 2.07521 A9 2.06313 0.00006 0.00000 0.00096 0.00095 2.06408 A10 2.11670 0.00034 0.00000 0.00141 0.00139 2.11809 A11 2.06338 0.00010 0.00000 0.00112 0.00113 2.06451 A12 2.07861 -0.00043 0.00000 -0.00190 -0.00189 2.07672 A13 1.77396 -0.00040 0.00000 -0.00349 -0.00349 1.77046 A14 2.10353 0.00016 0.00000 0.00183 0.00179 2.10531 A15 2.09443 0.00000 0.00000 0.00104 0.00104 2.09547 A16 1.52277 -0.00005 0.00000 -0.00790 -0.00789 1.51488 A17 1.80014 0.00017 0.00000 0.00225 0.00225 1.80240 A18 1.99748 -0.00002 0.00000 0.00113 0.00113 1.99861 A19 1.91039 -0.00033 0.00000 -0.00237 -0.00239 1.90800 A20 1.60481 0.00033 0.00000 0.00099 0.00101 1.60582 A21 1.57600 0.00029 0.00000 0.00412 0.00412 1.58012 A22 1.72065 -0.00013 0.00000 -0.00586 -0.00587 1.71478 A23 2.09273 -0.00003 0.00000 -0.00117 -0.00118 2.09156 A24 2.09206 -0.00007 0.00000 0.00077 0.00078 2.09283 A25 2.05638 0.00006 0.00000 0.00272 0.00270 2.05908 A26 1.30174 0.00034 0.00000 0.00732 0.00734 1.30908 A27 2.01082 -0.00001 0.00000 -0.00074 -0.00074 2.01007 A28 1.89827 0.00044 0.00000 0.00333 0.00331 1.90158 A29 1.60666 -0.00025 0.00000 -0.00585 -0.00584 1.60082 A30 1.58656 -0.00004 0.00000 0.00454 0.00454 1.59110 A31 1.72136 0.00047 0.00000 0.00445 0.00444 1.72580 A32 2.09470 -0.00001 0.00000 -0.00142 -0.00141 2.09329 A33 2.08905 -0.00003 0.00000 0.00144 0.00142 2.09047 A34 2.05506 -0.00042 0.00000 -0.00534 -0.00534 2.04972 A35 1.30028 0.00010 0.00000 0.00387 0.00386 1.30415 A36 2.01219 -0.00004 0.00000 -0.00102 -0.00102 2.01117 A37 2.77480 0.00022 0.00000 0.00767 0.00765 2.78245 A38 5.13622 -0.00028 0.00000 -0.00655 -0.00656 5.12966 A39 1.17067 0.00001 0.00000 0.00409 0.00410 1.17477 D1 1.01929 0.00021 0.00000 0.00372 0.00372 1.02301 D2 -1.88135 0.00003 0.00000 -0.00281 -0.00281 -1.88416 D3 -0.60263 0.00029 0.00000 0.01153 0.01153 -0.59110 D4 2.77991 0.00011 0.00000 0.00500 0.00500 2.78491 D5 2.99747 -0.00004 0.00000 0.00233 0.00232 2.99979 D6 0.09683 -0.00023 0.00000 -0.00420 -0.00421 0.09262 D7 -0.87027 0.00006 0.00000 0.00738 0.00739 -0.86288 D8 1.27200 0.00006 0.00000 0.00422 0.00422 1.27622 D9 -2.99801 0.00001 0.00000 0.00320 0.00320 -2.99481 D10 1.23872 -0.00003 0.00000 0.00421 0.00422 1.24295 D11 -2.90219 -0.00003 0.00000 0.00104 0.00105 -2.90114 D12 -0.88901 -0.00008 0.00000 0.00003 0.00003 -0.88898 D13 -3.04846 -0.00007 0.00000 0.00444 0.00445 -3.04401 D14 -0.90618 -0.00008 0.00000 0.00127 0.00128 -0.90491 D15 1.10699 -0.00013 0.00000 0.00026 0.00026 1.10725 D16 1.77469 -0.00040 0.00000 -0.00624 -0.00623 1.76846 D17 -1.80346 0.00002 0.00000 0.00329 0.00328 -1.80018 D18 0.00526 -0.00021 0.00000 -0.00673 -0.00674 -0.00148 D19 -2.89816 -0.00023 0.00000 -0.00952 -0.00953 -2.90769 D20 2.90752 -0.00006 0.00000 -0.00038 -0.00038 2.90714 D21 0.00410 -0.00008 0.00000 -0.00317 -0.00318 0.00092 D22 -1.03190 -0.00007 0.00000 0.00099 0.00099 -1.03090 D23 0.60350 -0.00033 0.00000 -0.01003 -0.01005 0.59346 D24 -3.00004 0.00001 0.00000 0.00019 0.00019 -2.99985 D25 1.86949 0.00003 0.00000 0.00421 0.00421 1.87370 D26 -2.77829 -0.00024 0.00000 -0.00681 -0.00683 -2.78512 D27 -0.09865 0.00010 0.00000 0.00341 0.00341 -0.09524 D28 0.89560 -0.00002 0.00000 0.00851 0.00850 0.90410 D29 -1.24693 -0.00005 0.00000 0.00998 0.00998 -1.23694 D30 3.02497 -0.00005 0.00000 0.01053 0.01053 3.03550 D31 -1.20951 -0.00015 0.00000 0.00853 0.00851 -1.20100 D32 2.93115 -0.00017 0.00000 0.01000 0.00999 2.94114 D33 0.91986 -0.00018 0.00000 0.01055 0.01054 0.93040 D34 3.07576 -0.00012 0.00000 0.00909 0.00909 3.08485 D35 0.93323 -0.00015 0.00000 0.01057 0.01057 0.94380 D36 -1.07806 -0.00015 0.00000 0.01112 0.01111 -1.06694 D37 -0.01245 -0.00014 0.00000 -0.00998 -0.00999 -0.02244 D38 -1.82562 -0.00012 0.00000 -0.00420 -0.00421 -1.82983 D39 1.77287 0.00009 0.00000 -0.00146 -0.00147 1.77140 D40 -0.00736 -0.00007 0.00000 -0.00713 -0.00712 -0.01448 D41 -2.26161 0.00009 0.00000 -0.00294 -0.00293 -2.26454 D42 1.33688 0.00031 0.00000 -0.00020 -0.00019 1.33669 D43 1.80565 0.00004 0.00000 -0.01094 -0.01095 1.79471 D44 2.24674 -0.00011 0.00000 -0.00936 -0.00936 2.23738 D45 -0.00752 0.00005 0.00000 -0.00516 -0.00516 -0.01268 D46 -2.69222 0.00027 0.00000 -0.00242 -0.00242 -2.69464 D47 -1.79403 -0.00024 0.00000 -0.01393 -0.01393 -1.80797 D48 -1.35295 -0.00039 0.00000 -0.01235 -0.01235 -1.36530 D49 2.67598 -0.00023 0.00000 -0.00815 -0.00815 2.66783 D50 -0.00872 -0.00002 0.00000 -0.00541 -0.00541 -0.01413 D51 -2.00934 -0.00019 0.00000 0.00213 0.00214 -2.00720 D52 0.27107 -0.00010 0.00000 0.00047 0.00047 0.27154 D53 2.20482 -0.00006 0.00000 0.00159 0.00158 2.20640 Item Value Threshold Converged? Maximum Force 0.001376 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.022570 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-3.737700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569966 1.069620 -0.434816 2 6 0 -1.587208 0.186097 -0.686460 3 6 0 -2.111535 -0.626521 0.317988 4 6 0 -1.629447 -0.576578 1.600323 5 6 0 0.489184 -1.090639 1.290750 6 6 0 1.017645 -0.275909 0.315244 7 1 0 -1.281919 0.347834 2.017525 8 1 0 -1.954904 -1.298700 2.326117 9 1 0 -2.745080 -1.445622 0.031430 10 1 0 -1.838774 -0.039355 -1.706442 11 1 0 -0.496186 1.565940 0.512324 12 1 0 -0.097285 1.587431 -1.248887 13 1 0 1.196793 -0.664557 -0.666327 14 1 0 0.247722 -2.108450 1.061667 15 1 0 0.698729 -0.892729 2.324976 16 1 0 1.627320 0.562849 0.593705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370664 0.000000 3 C 2.412477 1.394340 0.000000 4 C 2.823873 2.410982 1.370871 0.000000 5 C 2.960759 3.138601 2.815210 2.201974 0.000000 6 C 2.212136 2.828801 3.148762 2.957858 1.376469 7 H 2.653645 2.725967 2.127453 1.072087 2.394621 8 H 3.892267 3.378674 2.123426 1.074318 2.662487 9 H 3.357820 2.125686 1.074440 2.112179 3.488892 10 H 2.111097 1.074466 2.125437 3.356654 3.937987 11 H 1.071846 2.128704 2.730202 2.656766 2.938420 12 H 1.074368 2.121304 3.378445 3.892102 3.737079 13 H 2.486444 2.911130 3.451863 3.623958 2.124242 14 H 3.606689 3.418752 2.883621 2.482046 1.070852 15 H 3.616193 3.931681 3.463589 2.458755 1.073639 16 H 2.478455 3.480511 3.933149 3.594177 2.124911 6 7 8 9 10 6 C 0.000000 7 H 2.928278 0.000000 8 H 3.731723 1.805329 0.000000 9 H 3.950554 3.049902 2.431368 0.000000 10 H 3.507463 3.785226 4.226224 2.412298 0.000000 11 H 2.392266 2.089686 3.691052 3.789234 3.049990 12 H 2.676119 3.689093 4.955921 4.224861 2.426638 13 H 1.070805 3.791043 4.392044 4.078638 3.269156 14 H 2.123237 3.047425 2.665725 3.233821 4.036961 15 H 2.126311 2.357220 2.684507 4.174430 4.839370 16 H 1.073666 3.246100 4.393057 4.844378 4.203229 11 12 13 14 15 11 H 0.000000 12 H 1.805949 0.000000 13 H 3.038176 2.661854 0.000000 14 H 3.788974 4.372326 2.443670 0.000000 15 H 3.280028 4.422367 3.041056 1.810341 0.000000 16 H 2.349914 2.723817 1.810955 3.042716 2.445054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430359 -1.414414 0.489934 2 6 0 1.294069 -0.694254 -0.293708 3 6 0 1.291532 0.700076 -0.289399 4 6 0 0.422613 1.409436 0.498686 5 6 0 -1.523178 0.688060 -0.237661 6 6 0 -1.533841 -0.688290 -0.222954 7 1 0 0.129011 1.037040 1.460190 8 1 0 0.346901 2.475715 0.391569 9 1 0 1.824365 1.212638 -1.069008 10 1 0 1.829615 -1.199643 -1.076172 11 1 0 0.132873 -1.052633 1.454024 12 1 0 0.362720 -2.480142 0.371970 13 1 0 -1.438749 -1.233250 -1.139796 14 1 0 -1.408014 1.210092 -1.165531 15 1 0 -2.029731 1.235648 0.534513 16 1 0 -2.038320 -1.209150 0.568857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440659 3.6282370 2.3573642 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5731990701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000329 -0.000002 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603181846 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436880 0.000211548 0.000657008 2 6 -0.000456265 -0.000541559 0.000331927 3 6 0.000242271 0.000448185 -0.000729724 4 6 0.000470828 0.000711517 0.000336616 5 6 -0.001177175 0.000131083 0.000626483 6 6 -0.001103117 0.000956618 -0.000393802 7 1 0.000362690 -0.000875450 -0.000346402 8 1 -0.000186234 -0.000136587 -0.000192813 9 1 0.000013844 -0.000038090 0.000040942 10 1 0.000037760 -0.000046090 -0.000015250 11 1 0.000221726 -0.000624475 -0.000495877 12 1 0.000077993 -0.000039314 0.000049842 13 1 -0.000050916 0.000114444 -0.000052053 14 1 0.000356450 -0.000131362 0.000195664 15 1 0.000454239 0.000031196 -0.000046269 16 1 0.000299028 -0.000171665 0.000033707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177175 RMS 0.000441018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680387 RMS 0.000160242 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01568 0.01007 0.01668 0.01887 0.02269 Eigenvalues --- 0.02484 0.03890 0.04794 0.05146 0.05255 Eigenvalues --- 0.05662 0.05935 0.06274 0.07391 0.07408 Eigenvalues --- 0.07839 0.08044 0.08708 0.09053 0.10358 Eigenvalues --- 0.10505 0.11006 0.11842 0.15169 0.15625 Eigenvalues --- 0.15710 0.17189 0.18957 0.33470 0.37000 Eigenvalues --- 0.37000 0.37001 0.37002 0.37227 0.37230 Eigenvalues --- 0.37231 0.37232 0.41182 0.50051 0.53439 Eigenvalues --- 0.58822 0.611861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 A4 A16 D23 1 0.35713 0.34732 -0.23124 -0.22971 -0.22832 A39 D26 A38 D4 D3 1 0.22502 -0.22476 -0.22088 0.21650 0.19432 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01965 -0.07733 -0.00022 -0.01568 2 R2 -0.12143 0.35713 -0.00025 0.01007 3 R3 0.01301 0.00768 -0.00004 0.01668 4 R4 0.00021 0.00262 0.00016 0.01887 5 R5 -0.03567 0.08852 0.00001 0.02269 6 R6 0.00021 0.00315 0.00003 0.02484 7 R7 -0.00582 -0.08553 -0.00014 0.03890 8 R8 0.00021 0.00406 0.00010 0.04794 9 R9 -0.15962 0.34732 -0.00004 0.05146 10 R10 0.01786 0.00891 -0.00005 0.05255 11 R11 0.00020 0.00062 0.00001 0.05662 12 R12 0.03227 -0.08534 0.00039 0.05935 13 R13 0.24344 -0.11306 0.00003 0.06274 14 R14 -0.00079 -0.00304 0.00020 0.07391 15 R15 -0.00065 0.00158 0.00013 0.07408 16 R16 0.26121 -0.10970 0.00029 0.07839 17 R17 -0.00079 -0.00069 -0.00014 0.08044 18 R18 -0.00065 -0.00005 -0.00029 0.08708 19 A1 -0.07429 0.04023 0.00030 0.09053 20 A2 0.09078 0.02510 -0.00026 0.10358 21 A3 -0.05952 0.01249 -0.00034 0.10505 22 A4 0.19522 -0.23124 -0.00058 0.11006 23 A5 0.00844 0.01677 -0.00027 0.11842 24 A6 -0.07721 0.03293 -0.00030 0.15169 25 A7 0.03909 0.00336 -0.00024 0.15625 26 A8 -0.01928 0.00532 -0.00019 0.15710 27 A9 -0.01860 -0.01281 -0.00039 0.17189 28 A10 0.01214 0.01607 0.00026 0.18957 29 A11 -0.00580 -0.01889 -0.00068 0.33470 30 A12 -0.00686 0.00408 -0.00003 0.37000 31 A13 -0.04763 0.05503 0.00001 0.37000 32 A14 0.07796 0.01401 -0.00001 0.37001 33 A15 -0.04881 0.00627 0.00005 0.37002 34 A16 0.20384 -0.22971 0.00001 0.37227 35 A17 -0.04272 0.00723 0.00001 0.37230 36 A18 -0.06985 0.04753 0.00003 0.37231 37 A19 0.00712 -0.01564 0.00001 0.37232 38 A20 0.06725 -0.09593 0.00023 0.41182 39 A21 0.04175 -0.00754 0.00020 0.50051 40 A22 0.05681 0.01048 0.00049 0.53439 41 A23 -0.00725 0.03065 -0.00020 0.58822 42 A24 -0.03419 0.00739 -0.00058 0.61186 43 A25 0.03738 -0.09332 0.000001000.00000 44 A26 0.00165 -0.03771 0.000001000.00000 45 A27 -0.00918 0.01443 0.000001000.00000 46 A28 0.02947 -0.00822 0.000001000.00000 47 A29 0.05902 -0.07034 0.000001000.00000 48 A30 0.03422 -0.05002 0.000001000.00000 49 A31 0.09375 -0.03095 0.000001000.00000 50 A32 -0.01730 0.03049 0.000001000.00000 51 A33 -0.02780 0.01109 0.000001000.00000 52 A34 0.02107 -0.05778 0.000001000.00000 53 A35 -0.01234 -0.03572 0.000001000.00000 54 A36 -0.00875 0.01452 0.000001000.00000 55 A37 -0.27814 0.16300 0.000001000.00000 56 A38 0.15256 -0.22088 0.000001000.00000 57 A39 -0.17614 0.22502 0.000001000.00000 58 D1 0.00236 -0.04998 0.000001000.00000 59 D2 -0.00094 -0.02781 0.000001000.00000 60 D3 -0.20559 0.19432 0.000001000.00000 61 D4 -0.20889 0.21650 0.000001000.00000 62 D5 -0.06830 0.00555 0.000001000.00000 63 D6 -0.07159 0.02773 0.000001000.00000 64 D7 0.01709 -0.03260 0.000001000.00000 65 D8 0.03097 -0.03155 0.000001000.00000 66 D9 0.02584 -0.02173 0.000001000.00000 67 D10 0.14578 -0.05158 0.000001000.00000 68 D11 0.15966 -0.05052 0.000001000.00000 69 D12 0.15454 -0.04070 0.000001000.00000 70 D13 0.11230 -0.07121 0.000001000.00000 71 D14 0.12618 -0.07016 0.000001000.00000 72 D15 0.12105 -0.06034 0.000001000.00000 73 D16 0.03400 -0.08923 0.000001000.00000 74 D17 -0.09505 0.08532 0.000001000.00000 75 D18 -0.00508 0.04836 0.000001000.00000 76 D19 -0.00152 0.04185 0.000001000.00000 77 D20 -0.00196 0.02866 0.000001000.00000 78 D21 0.00161 0.02214 0.000001000.00000 79 D22 -0.02006 0.00750 0.000001000.00000 80 D23 0.21111 -0.22832 0.000001000.00000 81 D24 0.08967 -0.04364 0.000001000.00000 82 D25 -0.02348 0.01106 0.000001000.00000 83 D26 0.20768 -0.22476 0.000001000.00000 84 D27 0.08624 -0.04009 0.000001000.00000 85 D28 0.01086 -0.10065 0.000001000.00000 86 D29 -0.01263 -0.08786 0.000001000.00000 87 D30 -0.00704 -0.09941 0.000001000.00000 88 D31 -0.10736 -0.07157 0.000001000.00000 89 D32 -0.13086 -0.05878 0.000001000.00000 90 D33 -0.12527 -0.07033 0.000001000.00000 91 D34 -0.08118 -0.06712 0.000001000.00000 92 D35 -0.10468 -0.05433 0.000001000.00000 93 D36 -0.09909 -0.06588 0.000001000.00000 94 D37 -0.00487 0.08121 0.000001000.00000 95 D38 -0.09029 0.16000 0.000001000.00000 96 D39 0.04406 0.01862 0.000001000.00000 97 D40 -0.00007 0.05524 0.000001000.00000 98 D41 -0.09785 0.13874 0.000001000.00000 99 D42 0.03650 -0.00264 0.000001000.00000 100 D43 0.08097 -0.03468 0.000001000.00000 101 D44 0.09332 -0.03939 0.000001000.00000 102 D45 -0.00446 0.04411 0.000001000.00000 103 D46 0.12989 -0.09727 0.000001000.00000 104 D47 -0.04529 0.09747 0.000001000.00000 105 D48 -0.03293 0.09276 0.000001000.00000 106 D49 -0.13071 0.17626 0.000001000.00000 107 D50 0.00364 0.03488 0.000001000.00000 108 D51 0.11603 -0.04193 0.000001000.00000 109 D52 0.18385 -0.06513 0.000001000.00000 110 D53 0.16639 -0.05939 0.000001000.00000 RFO step: Lambda0=3.165135250D-06 Lambda=-2.54425689D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253192 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59018 0.00021 0.00000 -0.00085 -0.00085 2.58933 R2 4.18033 -0.00051 0.00000 0.00034 0.00034 4.18067 R3 2.02549 -0.00045 0.00000 -0.00144 -0.00144 2.02406 R4 2.03026 -0.00002 0.00000 -0.00014 -0.00014 2.03012 R5 2.63492 -0.00068 0.00000 -0.00088 -0.00088 2.63404 R6 2.03045 0.00002 0.00000 0.00009 0.00009 2.03054 R7 2.59057 0.00025 0.00000 -0.00083 -0.00083 2.58974 R8 2.03040 0.00001 0.00000 0.00009 0.00009 2.03049 R9 4.16113 -0.00023 0.00000 0.00259 0.00259 4.16372 R10 2.02595 -0.00051 0.00000 -0.00165 -0.00164 2.02431 R11 2.03017 0.00002 0.00000 0.00003 0.00003 2.03019 R12 2.60115 0.00030 0.00000 -0.00077 -0.00076 2.60039 R13 4.52518 -0.00048 0.00000 -0.01354 -0.01354 4.51163 R14 2.02362 0.00000 0.00000 -0.00003 -0.00003 2.02359 R15 2.02888 0.00005 0.00000 0.00019 0.00019 2.02908 R16 4.52073 -0.00051 0.00000 -0.01191 -0.01191 4.50882 R17 2.02353 0.00000 0.00000 -0.00001 -0.00001 2.02351 R18 2.02894 0.00004 0.00000 0.00015 0.00015 2.02908 A1 1.77502 -0.00003 0.00000 0.00122 0.00122 1.77624 A2 2.10807 0.00000 0.00000 0.00050 0.00050 2.10857 A3 2.09218 0.00002 0.00000 0.00058 0.00058 2.09276 A4 1.50338 0.00006 0.00000 -0.00624 -0.00624 1.49714 A5 1.80732 -0.00007 0.00000 -0.00072 -0.00072 1.80660 A6 1.99995 -0.00001 0.00000 0.00125 0.00124 2.00120 A7 2.12057 -0.00008 0.00000 -0.00049 -0.00049 2.12008 A8 2.07521 0.00005 0.00000 0.00041 0.00041 2.07562 A9 2.06408 0.00003 0.00000 0.00006 0.00006 2.06413 A10 2.11809 0.00009 0.00000 0.00065 0.00065 2.11874 A11 2.06451 0.00003 0.00000 0.00014 0.00014 2.06466 A12 2.07672 -0.00011 0.00000 -0.00049 -0.00049 2.07623 A13 1.77046 0.00002 0.00000 0.00088 0.00088 1.77134 A14 2.10531 0.00011 0.00000 0.00197 0.00196 2.10727 A15 2.09547 -0.00013 0.00000 -0.00132 -0.00133 2.09414 A16 1.51488 -0.00004 0.00000 -0.00818 -0.00817 1.50671 A17 1.80240 0.00004 0.00000 0.00200 0.00200 1.80440 A18 1.99861 0.00002 0.00000 0.00163 0.00163 2.00023 A19 1.90800 -0.00030 0.00000 -0.00230 -0.00230 1.90570 A20 1.60582 0.00021 0.00000 -0.00023 -0.00022 1.60560 A21 1.58012 0.00027 0.00000 0.00405 0.00405 1.58417 A22 1.71478 -0.00019 0.00000 -0.00288 -0.00288 1.71190 A23 2.09156 0.00002 0.00000 0.00056 0.00056 2.09212 A24 2.09283 -0.00010 0.00000 -0.00090 -0.00089 2.09194 A25 2.05908 0.00013 0.00000 0.00072 0.00072 2.05980 A26 1.30908 0.00023 0.00000 0.00374 0.00374 1.31282 A27 2.01007 0.00000 0.00000 -0.00027 -0.00027 2.00981 A28 1.90158 0.00017 0.00000 0.00185 0.00185 1.90342 A29 1.60082 -0.00011 0.00000 -0.00382 -0.00381 1.59701 A30 1.59110 0.00004 0.00000 0.00254 0.00254 1.59364 A31 1.72580 0.00016 0.00000 0.00219 0.00219 1.72799 A32 2.09329 0.00006 0.00000 0.00113 0.00113 2.09442 A33 2.09047 -0.00009 0.00000 -0.00086 -0.00087 2.08961 A34 2.04972 -0.00016 0.00000 -0.00332 -0.00332 2.04640 A35 1.30415 0.00007 0.00000 0.00139 0.00139 1.30554 A36 2.01117 -0.00002 0.00000 -0.00061 -0.00061 2.01057 A37 2.78245 0.00012 0.00000 0.00555 0.00553 2.78798 A38 5.12966 -0.00014 0.00000 -0.00741 -0.00742 5.12224 A39 1.17477 -0.00001 0.00000 0.00549 0.00549 1.18026 D1 1.02301 0.00008 0.00000 -0.00136 -0.00136 1.02165 D2 -1.88416 0.00006 0.00000 -0.00127 -0.00127 -1.88543 D3 -0.59110 0.00002 0.00000 0.00519 0.00519 -0.58592 D4 2.78491 0.00000 0.00000 0.00528 0.00528 2.79019 D5 2.99979 -0.00002 0.00000 -0.00112 -0.00112 2.99868 D6 0.09262 -0.00004 0.00000 -0.00103 -0.00103 0.09160 D7 -0.86288 -0.00006 0.00000 0.00275 0.00275 -0.86013 D8 1.27622 0.00000 0.00000 0.00282 0.00283 1.27904 D9 -2.99481 -0.00002 0.00000 0.00218 0.00218 -2.99263 D10 1.24295 -0.00005 0.00000 0.00207 0.00207 1.24501 D11 -2.90114 0.00001 0.00000 0.00214 0.00214 -2.89900 D12 -0.88898 -0.00001 0.00000 0.00150 0.00149 -0.88749 D13 -3.04401 -0.00005 0.00000 0.00187 0.00188 -3.04213 D14 -0.90491 0.00001 0.00000 0.00194 0.00195 -0.90296 D15 1.10725 -0.00001 0.00000 0.00130 0.00130 1.10855 D16 1.76846 0.00001 0.00000 -0.00226 -0.00226 1.76620 D17 -1.80018 0.00005 0.00000 0.00358 0.00358 -1.79660 D18 -0.00148 -0.00007 0.00000 -0.00020 -0.00020 -0.00168 D19 -2.90769 -0.00008 0.00000 -0.00158 -0.00158 -2.90928 D20 2.90714 -0.00004 0.00000 -0.00024 -0.00024 2.90689 D21 0.00092 -0.00005 0.00000 -0.00163 -0.00163 -0.00070 D22 -1.03090 -0.00008 0.00000 -0.00001 -0.00001 -1.03092 D23 0.59346 -0.00009 0.00000 -0.00871 -0.00871 0.58474 D24 -2.99985 -0.00009 0.00000 -0.00252 -0.00252 -3.00237 D25 1.87370 -0.00005 0.00000 0.00147 0.00147 1.87517 D26 -2.78512 -0.00006 0.00000 -0.00723 -0.00723 -2.79235 D27 -0.09524 -0.00006 0.00000 -0.00104 -0.00104 -0.09628 D28 0.90410 -0.00001 0.00000 0.00143 0.00143 0.90553 D29 -1.23694 -0.00004 0.00000 0.00153 0.00153 -1.23541 D30 3.03550 -0.00006 0.00000 0.00163 0.00163 3.03712 D31 -1.20100 -0.00011 0.00000 0.00102 0.00103 -1.19997 D32 2.94114 -0.00014 0.00000 0.00112 0.00112 2.94227 D33 0.93040 -0.00016 0.00000 0.00122 0.00122 0.93162 D34 3.08485 -0.00012 0.00000 0.00117 0.00117 3.08602 D35 0.94380 -0.00016 0.00000 0.00127 0.00127 0.94507 D36 -1.06694 -0.00018 0.00000 0.00137 0.00137 -1.06557 D37 -0.02244 -0.00001 0.00000 -0.00252 -0.00252 -0.02496 D38 -1.82983 -0.00002 0.00000 0.00046 0.00046 -1.82937 D39 1.77140 0.00011 0.00000 0.00146 0.00146 1.77286 D40 -0.01448 0.00001 0.00000 -0.00174 -0.00173 -0.01621 D41 -2.26454 0.00004 0.00000 0.00004 0.00005 -2.26449 D42 1.33669 0.00017 0.00000 0.00104 0.00105 1.33774 D43 1.79471 0.00007 0.00000 -0.00409 -0.00408 1.79062 D44 2.23738 0.00003 0.00000 -0.00288 -0.00288 2.23449 D45 -0.01268 0.00006 0.00000 -0.00110 -0.00111 -0.01379 D46 -2.69464 0.00019 0.00000 -0.00010 -0.00010 -2.69474 D47 -1.80797 -0.00010 0.00000 -0.00563 -0.00563 -1.81359 D48 -1.36530 -0.00015 0.00000 -0.00442 -0.00442 -1.36972 D49 2.66783 -0.00011 0.00000 -0.00265 -0.00265 2.66519 D50 -0.01413 0.00002 0.00000 -0.00164 -0.00164 -0.01577 D51 -2.00720 -0.00011 0.00000 0.00088 0.00088 -2.00632 D52 0.27154 -0.00001 0.00000 0.00198 0.00197 0.27351 D53 2.20640 0.00002 0.00000 0.00223 0.00223 2.20863 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.013450 0.001800 NO RMS Displacement 0.002532 0.001200 NO Predicted change in Energy=-1.115920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571419 1.068957 -0.436174 2 6 0 -1.588443 0.185736 -0.687320 3 6 0 -2.112198 -0.625870 0.317599 4 6 0 -1.630177 -0.575794 1.599484 5 6 0 0.489918 -1.090728 1.291629 6 6 0 1.016853 -0.274078 0.317475 7 1 0 -1.274801 0.345291 2.015201 8 1 0 -1.958406 -1.296865 2.325096 9 1 0 -2.747107 -1.444360 0.032129 10 1 0 -1.840363 -0.040450 -1.707102 11 1 0 -0.494450 1.561981 0.511575 12 1 0 -0.097689 1.585869 -1.250110 13 1 0 1.196107 -0.659779 -0.665230 14 1 0 0.248072 -2.108135 1.061233 15 1 0 0.702522 -0.895096 2.325770 16 1 0 1.626671 0.564034 0.597864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370216 0.000000 3 C 2.411351 1.393874 0.000000 4 C 2.823133 2.410631 1.370431 0.000000 5 C 2.962428 3.140889 2.817061 2.203346 0.000000 6 C 2.212315 2.829949 3.148765 2.956578 1.376065 7 H 2.650977 2.725334 2.127496 1.071219 2.387454 8 H 3.891717 3.377813 2.122246 1.074332 2.665489 9 H 3.357036 2.125399 1.074490 2.111526 3.491379 10 H 2.110985 1.074513 2.125094 3.356230 3.940263 11 H 1.071086 2.127962 2.727898 2.653961 2.935017 12 H 1.074295 2.121192 3.377536 3.891208 3.737631 13 H 2.482971 2.910173 3.451374 3.622688 2.124551 14 H 3.606620 3.419367 2.884610 2.483063 1.070836 15 H 3.620603 3.936424 3.468124 2.463926 1.073742 16 H 2.481085 3.483069 3.933645 3.592981 2.124089 6 7 8 9 10 6 C 0.000000 7 H 2.918488 0.000000 8 H 3.732131 1.805554 0.000000 9 H 3.952010 3.050100 2.429301 0.000000 10 H 3.509583 3.784732 4.225059 2.412068 0.000000 11 H 2.385964 2.085707 3.688499 3.787139 3.049884 12 H 2.675617 3.686039 4.955252 4.224434 2.427070 13 H 1.070797 3.781569 4.393049 4.080541 3.269436 14 H 2.123197 3.041133 2.669092 3.235854 4.037395 15 H 2.125493 2.354744 2.691088 4.178807 4.843629 16 H 1.073744 3.236546 4.393068 4.845992 4.206969 11 12 13 14 15 11 H 0.000000 12 H 1.805969 0.000000 13 H 3.029698 2.656864 0.000000 14 H 3.784602 4.371215 2.444827 0.000000 15 H 3.280438 4.425206 3.040573 1.810260 0.000000 16 H 2.345741 2.726275 1.810666 3.042323 2.443107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435025 -1.413218 0.489011 2 6 0 1.297233 -0.690560 -0.293201 3 6 0 1.290258 0.703287 -0.287905 4 6 0 0.418733 1.409850 0.499048 5 6 0 -1.526316 0.684150 -0.239111 6 6 0 -1.531818 -0.691796 -0.221915 7 1 0 0.117802 1.034562 1.456184 8 1 0 0.342943 2.476217 0.392714 9 1 0 1.823486 1.218259 -1.065723 10 1 0 1.835169 -1.193761 -1.075500 11 1 0 0.131729 -1.051091 1.450313 12 1 0 0.369339 -2.478914 0.370318 13 1 0 -1.433375 -1.239096 -1.136998 14 1 0 -1.410747 1.205438 -1.167331 15 1 0 -2.038452 1.230446 0.530433 16 1 0 -2.036587 -1.212339 0.570026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483538 3.6258700 2.3563598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5963445471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000035 0.000335 -0.001397 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603193403 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403907 0.000130592 0.000294568 2 6 -0.000007236 -0.000213481 -0.000158962 3 6 -0.000104020 0.000045427 -0.000144668 4 6 0.000194468 0.000112583 0.000250966 5 6 -0.000628650 -0.000133263 0.000334628 6 6 -0.000455444 0.000478435 -0.000458005 7 1 0.000031453 -0.000287974 -0.000054240 8 1 -0.000017201 -0.000059770 -0.000074016 9 1 -0.000011692 0.000023990 0.000064334 10 1 0.000032947 0.000031006 0.000009162 11 1 -0.000001882 -0.000102787 -0.000198574 12 1 0.000063081 0.000042503 0.000066621 13 1 -0.000065390 0.000011976 0.000007382 14 1 0.000298372 -0.000113185 0.000150085 15 1 0.000105201 0.000112813 -0.000050894 16 1 0.000162086 -0.000078865 -0.000038387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628650 RMS 0.000204572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399726 RMS 0.000082353 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01249 0.01197 0.01640 0.01742 0.02275 Eigenvalues --- 0.02488 0.03878 0.04767 0.05149 0.05211 Eigenvalues --- 0.05547 0.05657 0.06270 0.07240 0.07438 Eigenvalues --- 0.07746 0.08048 0.08633 0.08959 0.10261 Eigenvalues --- 0.10434 0.10825 0.11820 0.15039 0.15554 Eigenvalues --- 0.15690 0.17124 0.18927 0.33451 0.36999 Eigenvalues --- 0.37001 0.37001 0.37002 0.37227 0.37230 Eigenvalues --- 0.37230 0.37232 0.41154 0.50040 0.53307 Eigenvalues --- 0.58829 0.610461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D49 D26 D4 1 0.35452 0.34108 0.20678 -0.19898 0.19697 A4 A39 A16 D23 A38 1 -0.19630 0.19543 -0.18888 -0.18745 -0.18661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01965 -0.07391 -0.00020 -0.01249 2 R2 -0.12130 0.35452 -0.00009 0.01197 3 R3 0.01303 0.01231 -0.00008 0.01640 4 R4 0.00021 0.00362 0.00006 0.01742 5 R5 -0.03576 0.09373 -0.00004 0.02275 6 R6 0.00022 0.00275 -0.00003 0.02488 7 R7 -0.00584 -0.08071 -0.00002 0.03878 8 R8 0.00022 0.00356 0.00008 0.04767 9 R9 -0.15918 0.34108 0.00000 0.05149 10 R10 0.01767 0.01487 -0.00008 0.05211 11 R11 0.00021 0.00081 0.00029 0.05547 12 R12 0.03226 -0.08044 -0.00003 0.05657 13 R13 0.24469 -0.04137 0.00002 0.06270 14 R14 -0.00079 -0.00293 0.00014 0.07240 15 R15 -0.00065 0.00109 -0.00001 0.07438 16 R16 0.26228 -0.04572 0.00011 0.07746 17 R17 -0.00079 -0.00090 -0.00001 0.08048 18 R18 -0.00065 -0.00011 -0.00006 0.08633 19 A1 -0.07467 0.03121 0.00015 0.08959 20 A2 0.09142 0.02417 -0.00016 0.10261 21 A3 -0.05942 0.01000 -0.00010 0.10434 22 A4 0.19544 -0.19630 0.00012 0.10825 23 A5 0.00847 0.02051 0.00004 0.11820 24 A6 -0.07714 0.02354 -0.00031 0.15039 25 A7 0.03902 0.00159 -0.00019 0.15554 26 A8 -0.01925 0.00397 0.00008 0.15690 27 A9 -0.01860 -0.01142 -0.00007 0.17124 28 A10 0.01208 0.01368 0.00004 0.18927 29 A11 -0.00577 -0.01973 0.00018 0.33451 30 A12 -0.00685 0.00425 -0.00002 0.36999 31 A13 -0.04810 0.05339 0.00001 0.37001 32 A14 0.07853 0.00584 0.00002 0.37001 33 A15 -0.04861 0.00790 0.00000 0.37002 34 A16 0.20389 -0.18888 -0.00003 0.37227 35 A17 -0.04252 -0.00355 -0.00001 0.37230 36 A18 -0.06991 0.04147 0.00000 0.37230 37 A19 0.00706 -0.01093 -0.00002 0.37232 38 A20 0.06710 -0.09221 0.00008 0.41154 39 A21 0.04194 -0.02109 0.00000 0.50040 40 A22 0.05651 0.02708 0.00049 0.53307 41 A23 -0.00711 0.03140 -0.00001 0.58829 42 A24 -0.03421 0.00615 -0.00021 0.61046 43 A25 0.03784 -0.09830 0.000001000.00000 44 A26 0.00152 -0.05804 0.000001000.00000 45 A27 -0.00945 0.01733 0.000001000.00000 46 A28 0.02934 -0.01252 0.000001000.00000 47 A29 0.05878 -0.05195 0.000001000.00000 48 A30 0.03456 -0.06994 0.000001000.00000 49 A31 0.09369 -0.04484 0.000001000.00000 50 A32 -0.01721 0.02634 0.000001000.00000 51 A33 -0.02796 0.01408 0.000001000.00000 52 A34 0.02103 -0.04125 0.000001000.00000 53 A35 -0.01227 -0.04262 0.000001000.00000 54 A36 -0.00875 0.01871 0.000001000.00000 55 A37 -0.27795 0.13509 0.000001000.00000 56 A38 0.15365 -0.18661 0.000001000.00000 57 A39 -0.17675 0.19543 0.000001000.00000 58 D1 0.00289 -0.04208 0.000001000.00000 59 D2 -0.00025 -0.01159 0.000001000.00000 60 D3 -0.20501 0.16649 0.000001000.00000 61 D4 -0.20815 0.19697 0.000001000.00000 62 D5 -0.06817 0.01059 0.000001000.00000 63 D6 -0.07132 0.04107 0.000001000.00000 64 D7 0.01669 -0.06861 0.000001000.00000 65 D8 0.03045 -0.06529 0.000001000.00000 66 D9 0.02528 -0.05129 0.000001000.00000 67 D10 0.14612 -0.08170 0.000001000.00000 68 D11 0.15987 -0.07837 0.000001000.00000 69 D12 0.15470 -0.06437 0.000001000.00000 70 D13 0.11200 -0.10212 0.000001000.00000 71 D14 0.12576 -0.09880 0.000001000.00000 72 D15 0.12059 -0.08480 0.000001000.00000 73 D16 0.03288 -0.07909 0.000001000.00000 74 D17 -0.09578 0.06586 0.000001000.00000 75 D18 -0.00509 0.05580 0.000001000.00000 76 D19 -0.00144 0.06416 0.000001000.00000 77 D20 -0.00211 0.02750 0.000001000.00000 78 D21 0.00153 0.03586 0.000001000.00000 79 D22 -0.02055 0.00295 0.000001000.00000 80 D23 0.21028 -0.18745 0.000001000.00000 81 D24 0.08927 -0.03436 0.000001000.00000 82 D25 -0.02405 -0.00858 0.000001000.00000 83 D26 0.20678 -0.19898 0.000001000.00000 84 D27 0.08577 -0.04589 0.000001000.00000 85 D28 0.01124 -0.12448 0.000001000.00000 86 D29 -0.01210 -0.11568 0.000001000.00000 87 D30 -0.00661 -0.12921 0.000001000.00000 88 D31 -0.10719 -0.09545 0.000001000.00000 89 D32 -0.13054 -0.08665 0.000001000.00000 90 D33 -0.12505 -0.10018 0.000001000.00000 91 D34 -0.08102 -0.09412 0.000001000.00000 92 D35 -0.10437 -0.08532 0.000001000.00000 93 D36 -0.09888 -0.09885 0.000001000.00000 94 D37 -0.00500 0.11541 0.000001000.00000 95 D38 -0.09015 0.17612 0.000001000.00000 96 D39 0.04414 0.02650 0.000001000.00000 97 D40 -0.00025 0.07865 0.000001000.00000 98 D41 -0.09819 0.15504 0.000001000.00000 99 D42 0.03610 0.00542 0.000001000.00000 100 D43 0.08062 0.00778 0.000001000.00000 101 D44 0.09341 -0.00790 0.000001000.00000 102 D45 -0.00453 0.06848 0.000001000.00000 103 D46 0.12976 -0.08114 0.000001000.00000 104 D47 -0.04560 0.14607 0.000001000.00000 105 D48 -0.03281 0.13039 0.000001000.00000 106 D49 -0.13075 0.20678 0.000001000.00000 107 D50 0.00354 0.05716 0.000001000.00000 108 D51 0.11621 -0.06529 0.000001000.00000 109 D52 0.18385 -0.09442 0.000001000.00000 110 D53 0.16650 -0.08849 0.000001000.00000 RFO step: Lambda0=3.202287840D-06 Lambda=-6.04488981D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183021 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58933 0.00020 0.00000 -0.00077 -0.00077 2.58857 R2 4.18067 -0.00031 0.00000 0.00308 0.00308 4.18375 R3 2.02406 -0.00019 0.00000 -0.00013 -0.00013 2.02393 R4 2.03012 0.00000 0.00000 0.00010 0.00010 2.03022 R5 2.63404 0.00016 0.00000 0.00188 0.00188 2.63592 R6 2.03054 -0.00002 0.00000 0.00000 0.00000 2.03054 R7 2.58974 0.00020 0.00000 -0.00080 -0.00080 2.58894 R8 2.03049 -0.00003 0.00000 0.00000 0.00000 2.03050 R9 4.16372 -0.00010 0.00000 0.00411 0.00411 4.16783 R10 2.02431 -0.00019 0.00000 -0.00009 -0.00009 2.02422 R11 2.03019 0.00000 0.00000 0.00005 0.00005 2.03024 R12 2.60039 0.00040 0.00000 -0.00063 -0.00063 2.59975 R13 4.51163 -0.00013 0.00000 -0.00278 -0.00278 4.50885 R14 2.02359 0.00001 0.00000 -0.00003 -0.00003 2.02356 R15 2.02908 -0.00001 0.00000 0.00002 0.00002 2.02910 R16 4.50882 -0.00014 0.00000 -0.00247 -0.00247 4.50635 R17 2.02351 -0.00002 0.00000 -0.00007 -0.00007 2.02345 R18 2.02908 0.00002 0.00000 0.00006 0.00006 2.02915 A1 1.77624 -0.00011 0.00000 -0.00014 -0.00014 1.77610 A2 2.10857 0.00000 0.00000 0.00128 0.00127 2.10984 A3 2.09276 0.00006 0.00000 0.00005 0.00005 2.09281 A4 1.49714 0.00011 0.00000 -0.00276 -0.00276 1.49438 A5 1.80660 -0.00002 0.00000 0.00003 0.00003 1.80663 A6 2.00120 -0.00005 0.00000 -0.00012 -0.00012 2.00107 A7 2.12008 0.00003 0.00000 0.00049 0.00049 2.12057 A8 2.07562 -0.00004 0.00000 -0.00039 -0.00039 2.07523 A9 2.06413 0.00002 0.00000 -0.00009 -0.00009 2.06405 A10 2.11874 0.00004 0.00000 0.00069 0.00069 2.11943 A11 2.06466 0.00003 0.00000 -0.00028 -0.00028 2.06438 A12 2.07623 -0.00008 0.00000 -0.00047 -0.00047 2.07576 A13 1.77134 -0.00008 0.00000 0.00097 0.00097 1.77231 A14 2.10727 0.00001 0.00000 0.00062 0.00062 2.10789 A15 2.09414 0.00001 0.00000 -0.00025 -0.00025 2.09389 A16 1.50671 0.00002 0.00000 -0.00344 -0.00344 1.50327 A17 1.80440 0.00004 0.00000 0.00009 0.00009 1.80449 A18 2.00023 -0.00001 0.00000 0.00061 0.00060 2.00084 A19 1.90570 -0.00006 0.00000 -0.00002 -0.00002 1.90568 A20 1.60560 0.00010 0.00000 -0.00084 -0.00084 1.60475 A21 1.58417 0.00007 0.00000 0.00069 0.00069 1.58486 A22 1.71190 -0.00002 0.00000 0.00147 0.00147 1.71338 A23 2.09212 0.00000 0.00000 0.00110 0.00110 2.09322 A24 2.09194 -0.00006 0.00000 -0.00100 -0.00100 2.09093 A25 2.05980 0.00006 0.00000 -0.00115 -0.00115 2.05865 A26 1.31282 0.00005 0.00000 -0.00122 -0.00122 1.31160 A27 2.00981 0.00001 0.00000 -0.00003 -0.00003 2.00978 A28 1.90342 0.00012 0.00000 0.00057 0.00057 1.90399 A29 1.59701 -0.00003 0.00000 -0.00062 -0.00062 1.59639 A30 1.59364 -0.00003 0.00000 -0.00105 -0.00105 1.59259 A31 1.72799 0.00012 0.00000 0.00005 0.00005 1.72803 A32 2.09442 -0.00001 0.00000 0.00076 0.00076 2.09518 A33 2.08961 -0.00002 0.00000 -0.00028 -0.00028 2.08933 A34 2.04640 -0.00006 0.00000 -0.00045 -0.00045 2.04596 A35 1.30554 -0.00001 0.00000 -0.00092 -0.00092 1.30462 A36 2.01057 0.00000 0.00000 -0.00003 -0.00003 2.01053 A37 2.78798 0.00003 0.00000 0.00058 0.00058 2.78856 A38 5.12224 0.00000 0.00000 -0.00352 -0.00352 5.11872 A39 1.18026 -0.00009 0.00000 0.00262 0.00262 1.18289 D1 1.02165 0.00005 0.00000 -0.00038 -0.00038 1.02126 D2 -1.88543 0.00003 0.00000 -0.00042 -0.00042 -1.88585 D3 -0.58592 -0.00002 0.00000 0.00269 0.00269 -0.58323 D4 2.79019 -0.00004 0.00000 0.00265 0.00265 2.79284 D5 2.99868 -0.00002 0.00000 -0.00042 -0.00042 2.99826 D6 0.09160 -0.00005 0.00000 -0.00046 -0.00046 0.09114 D7 -0.86013 -0.00003 0.00000 -0.00177 -0.00177 -0.86189 D8 1.27904 -0.00002 0.00000 -0.00106 -0.00106 1.27798 D9 -2.99263 -0.00003 0.00000 -0.00116 -0.00116 -2.99379 D10 1.24501 -0.00002 0.00000 -0.00101 -0.00101 1.24400 D11 -2.89900 0.00000 0.00000 -0.00031 -0.00031 -2.89931 D12 -0.88749 -0.00001 0.00000 -0.00041 -0.00041 -0.88790 D13 -3.04213 -0.00004 0.00000 -0.00177 -0.00177 -3.04390 D14 -0.90296 -0.00003 0.00000 -0.00107 -0.00107 -0.90403 D15 1.10855 -0.00004 0.00000 -0.00117 -0.00117 1.10738 D16 1.76620 -0.00006 0.00000 -0.00175 -0.00175 1.76445 D17 -1.79660 -0.00003 0.00000 0.00122 0.00122 -1.79537 D18 -0.00168 -0.00006 0.00000 -0.00020 -0.00020 -0.00188 D19 -2.90928 -0.00003 0.00000 0.00016 0.00016 -2.90912 D20 2.90689 -0.00004 0.00000 -0.00020 -0.00020 2.90669 D21 -0.00070 -0.00002 0.00000 0.00015 0.00015 -0.00055 D22 -1.03092 0.00002 0.00000 0.00165 0.00165 -1.02927 D23 0.58474 0.00000 0.00000 -0.00171 -0.00171 0.58303 D24 -3.00237 0.00003 0.00000 0.00096 0.00096 -3.00141 D25 1.87517 0.00001 0.00000 0.00132 0.00132 1.87649 D26 -2.79235 -0.00001 0.00000 -0.00204 -0.00204 -2.79439 D27 -0.09628 0.00002 0.00000 0.00063 0.00063 -0.09565 D28 0.90553 -0.00004 0.00000 -0.00395 -0.00395 0.90158 D29 -1.23541 -0.00007 0.00000 -0.00478 -0.00478 -1.24019 D30 3.03712 -0.00008 0.00000 -0.00476 -0.00476 3.03237 D31 -1.19997 -0.00005 0.00000 -0.00395 -0.00395 -1.20392 D32 2.94227 -0.00008 0.00000 -0.00477 -0.00477 2.93749 D33 0.93162 -0.00009 0.00000 -0.00475 -0.00475 0.92687 D34 3.08602 -0.00004 0.00000 -0.00377 -0.00377 3.08224 D35 0.94507 -0.00007 0.00000 -0.00460 -0.00460 0.94047 D36 -1.06557 -0.00008 0.00000 -0.00458 -0.00458 -1.07015 D37 -0.02496 0.00002 0.00000 0.00314 0.00314 -0.02183 D38 -1.82937 -0.00002 0.00000 0.00316 0.00316 -1.82621 D39 1.77286 0.00006 0.00000 0.00207 0.00207 1.77493 D40 -0.01621 0.00003 0.00000 0.00214 0.00214 -0.01407 D41 -2.26449 0.00001 0.00000 0.00218 0.00219 -2.26231 D42 1.33774 0.00008 0.00000 0.00110 0.00110 1.33884 D43 1.79062 0.00011 0.00000 0.00261 0.00261 1.79324 D44 2.23449 0.00009 0.00000 0.00259 0.00259 2.23708 D45 -0.01379 0.00007 0.00000 0.00263 0.00263 -0.01115 D46 -2.69474 0.00014 0.00000 0.00155 0.00155 -2.69320 D47 -1.81359 0.00000 0.00000 0.00277 0.00277 -1.81082 D48 -1.36972 -0.00002 0.00000 0.00274 0.00274 -1.36698 D49 2.66519 -0.00004 0.00000 0.00279 0.00279 2.66798 D50 -0.01577 0.00003 0.00000 0.00170 0.00170 -0.01407 D51 -2.00632 -0.00006 0.00000 -0.00114 -0.00114 -2.00746 D52 0.27351 -0.00001 0.00000 -0.00041 -0.00041 0.27310 D53 2.20863 -0.00001 0.00000 -0.00082 -0.00081 2.20782 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.008467 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy=-1.424376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571850 1.069759 -0.436720 2 6 0 -1.588874 0.187110 -0.687666 3 6 0 -2.113259 -0.625511 0.317485 4 6 0 -1.631808 -0.577230 1.599200 5 6 0 0.491281 -1.090051 1.292877 6 6 0 1.017086 -0.274992 0.317253 7 1 0 -1.274417 0.342478 2.016117 8 1 0 -1.960249 -1.299593 2.323465 9 1 0 -2.748306 -1.443622 0.031229 10 1 0 -1.840944 -0.038440 -1.707551 11 1 0 -0.491900 1.561263 0.511496 12 1 0 -0.097980 1.586551 -1.250722 13 1 0 1.194814 -0.661128 -0.665520 14 1 0 0.250303 -2.108376 1.065714 15 1 0 0.704143 -0.891070 2.326339 16 1 0 1.627050 0.563564 0.596122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369811 0.000000 3 C 2.412200 1.394869 0.000000 4 C 2.825076 2.411599 1.370007 0.000000 5 C 2.964208 3.143363 2.819719 2.205521 0.000000 6 C 2.213944 2.830976 3.149908 2.958272 1.375730 7 H 2.653102 2.726438 2.127442 1.071172 2.385981 8 H 3.893598 3.378626 2.121734 1.074357 2.667586 9 H 3.357532 2.126118 1.074492 2.110862 3.494523 10 H 2.110384 1.074514 2.125930 3.356879 3.943061 11 H 1.071019 2.128294 2.729180 2.656246 2.933712 12 H 1.074349 2.120903 3.378437 3.893151 3.739160 13 H 2.483832 2.910140 3.451219 3.622953 2.124677 14 H 3.610233 3.424349 2.888799 2.484221 1.070822 15 H 3.620428 3.937591 3.470414 2.466555 1.073754 16 H 2.481563 3.483101 3.934647 3.595515 2.123648 6 7 8 9 10 6 C 0.000000 7 H 2.918629 0.000000 8 H 3.733525 1.805886 0.000000 9 H 3.952933 3.049964 2.428194 0.000000 10 H 3.510574 3.785731 4.225380 2.412716 0.000000 11 H 2.384659 2.088458 3.691040 3.788319 3.050105 12 H 2.677174 3.688354 4.957084 4.224875 2.426358 13 H 1.070762 3.780940 4.392731 4.079945 3.269465 14 H 2.123546 3.038869 2.668821 3.240943 4.043383 15 H 2.124597 2.352143 2.695530 4.182373 4.845278 16 H 1.073778 3.237866 4.395882 4.846818 4.206698 11 12 13 14 15 11 H 0.000000 12 H 1.805886 0.000000 13 H 3.028101 2.658165 0.000000 14 H 3.784742 4.374890 2.446180 0.000000 15 H 3.276906 4.424632 3.040535 1.810244 0.000000 16 H 2.343611 2.726365 1.810646 3.042238 2.441591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436664 -1.413639 0.489074 2 6 0 1.298320 -0.690380 -0.292481 3 6 0 1.290553 0.704459 -0.287615 4 6 0 0.418733 1.411366 0.497963 5 6 0 -1.528645 0.682942 -0.237863 6 6 0 -1.531800 -0.692703 -0.222928 7 1 0 0.115598 1.036607 1.454558 8 1 0 0.342511 2.477558 0.389947 9 1 0 1.823823 1.219228 -1.065541 10 1 0 1.836936 -1.193436 -1.074407 11 1 0 0.129909 -1.051795 1.449309 12 1 0 0.371697 -2.479401 0.370093 13 1 0 -1.431586 -1.239016 -1.138369 14 1 0 -1.415575 1.206969 -1.164832 15 1 0 -2.040596 1.226184 0.533979 16 1 0 -2.035678 -1.215160 0.568366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460437 3.6224416 2.3534970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5346563161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000015 -0.000370 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603196400 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017928 0.000302919 0.000136494 2 6 0.000039478 -0.000253228 0.000185162 3 6 0.000151070 0.000152656 -0.000247306 4 6 -0.000252973 0.000303003 0.000161423 5 6 0.000114146 -0.000076596 0.000037738 6 6 -0.000094706 -0.000059363 -0.000085216 7 1 -0.000008186 -0.000274778 -0.000062423 8 1 0.000026577 -0.000010401 -0.000049420 9 1 -0.000005045 0.000034441 0.000008972 10 1 -0.000000254 -0.000009507 0.000031764 11 1 -0.000111937 -0.000125049 -0.000162054 12 1 0.000058670 0.000008773 0.000091113 13 1 -0.000124870 -0.000006782 -0.000009715 14 1 0.000171319 -0.000056293 0.000063129 15 1 -0.000045705 0.000101615 -0.000014835 16 1 0.000064488 -0.000031411 -0.000084827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303003 RMS 0.000126531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249753 RMS 0.000055746 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02323 0.00829 0.01623 0.02141 0.02277 Eigenvalues --- 0.02524 0.03912 0.04799 0.04979 0.05153 Eigenvalues --- 0.05396 0.05650 0.06269 0.07108 0.07449 Eigenvalues --- 0.07780 0.08057 0.08666 0.08931 0.10255 Eigenvalues --- 0.10524 0.10817 0.11815 0.14888 0.15512 Eigenvalues --- 0.15693 0.17102 0.18923 0.33469 0.36999 Eigenvalues --- 0.37001 0.37001 0.37002 0.37226 0.37230 Eigenvalues --- 0.37230 0.37233 0.41147 0.50042 0.53212 Eigenvalues --- 0.58823 0.609441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 D26 D3 1 0.38562 0.35027 -0.22562 -0.21308 0.20755 D4 D49 A16 A38 A39 1 0.20509 0.20082 -0.20021 -0.19923 0.17960 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01956 -0.07950 0.00013 -0.02323 2 R2 -0.12113 0.35027 -0.00010 0.00829 3 R3 0.01291 0.00189 -0.00004 0.01623 4 R4 0.00021 -0.00108 -0.00001 0.02141 5 R5 -0.03573 0.06389 -0.00002 0.02277 6 R6 0.00022 0.00001 -0.00005 0.02524 7 R7 -0.00578 -0.08354 0.00001 0.03912 8 R8 0.00022 0.00116 0.00003 0.04799 9 R9 -0.15914 0.38562 0.00018 0.04979 10 R10 0.01778 0.00323 0.00002 0.05153 11 R11 0.00021 -0.00343 0.00005 0.05396 12 R12 0.03220 -0.08521 -0.00001 0.05650 13 R13 0.24515 -0.02775 0.00002 0.06269 14 R14 -0.00079 -0.00295 0.00009 0.07108 15 R15 -0.00064 0.00036 0.00000 0.07449 16 R16 0.26271 -0.01378 -0.00001 0.07780 17 R17 -0.00079 -0.00146 0.00001 0.08057 18 R18 -0.00064 -0.00186 0.00004 0.08666 19 A1 -0.07477 0.00205 0.00007 0.08931 20 A2 0.09171 0.01407 -0.00003 0.10255 21 A3 -0.05934 0.02798 0.00008 0.10524 22 A4 0.19542 -0.17489 0.00000 0.10817 23 A5 0.00848 0.00494 0.00003 0.11815 24 A6 -0.07710 0.02507 -0.00022 0.14888 25 A7 0.03898 0.00632 -0.00010 0.15512 26 A8 -0.01924 0.01034 -0.00003 0.15693 27 A9 -0.01856 -0.01574 -0.00006 0.17102 28 A10 0.01218 0.01371 0.00000 0.18923 29 A11 -0.00582 -0.02003 -0.00024 0.33469 30 A12 -0.00690 0.00943 0.00000 0.36999 31 A13 -0.04823 0.02534 0.00001 0.37001 32 A14 0.07869 0.01171 0.00000 0.37001 33 A15 -0.04858 0.02145 -0.00001 0.37002 34 A16 0.20385 -0.20021 -0.00006 0.37226 35 A17 -0.04240 -0.00413 0.00001 0.37230 36 A18 -0.06980 0.03866 -0.00001 0.37230 37 A19 0.00715 -0.02791 0.00001 0.37233 38 A20 0.06695 -0.06849 0.00006 0.41147 39 A21 0.04199 -0.01960 0.00004 0.50042 40 A22 0.05650 0.00240 0.00008 0.53212 41 A23 -0.00706 0.02178 -0.00015 0.58823 42 A24 -0.03427 0.01401 -0.00031 0.60944 43 A25 0.03768 -0.07636 0.000001000.00000 44 A26 0.00160 -0.04092 0.000001000.00000 45 A27 -0.00942 0.01602 0.000001000.00000 46 A28 0.02927 -0.00433 0.000001000.00000 47 A29 0.05872 -0.06009 0.000001000.00000 48 A30 0.03460 -0.06669 0.000001000.00000 49 A31 0.09359 -0.03863 0.000001000.00000 50 A32 -0.01721 0.01740 0.000001000.00000 51 A33 -0.02787 0.02484 0.000001000.00000 52 A34 0.02115 -0.05231 0.000001000.00000 53 A35 -0.01241 -0.02766 0.000001000.00000 54 A36 -0.00867 0.01482 0.000001000.00000 55 A37 -0.27800 0.16091 0.000001000.00000 56 A38 0.15390 -0.19923 0.000001000.00000 57 A39 -0.17691 0.17960 0.000001000.00000 58 D1 0.00305 0.00433 0.000001000.00000 59 D2 -0.00010 0.00187 0.000001000.00000 60 D3 -0.20468 0.20755 0.000001000.00000 61 D4 -0.20783 0.20509 0.000001000.00000 62 D5 -0.06803 0.02522 0.000001000.00000 63 D6 -0.07118 0.02276 0.000001000.00000 64 D7 0.01661 -0.07052 0.000001000.00000 65 D8 0.03035 -0.07835 0.000001000.00000 66 D9 0.02513 -0.06826 0.000001000.00000 67 D10 0.14619 -0.09046 0.000001000.00000 68 D11 0.15994 -0.09829 0.000001000.00000 69 D12 0.15472 -0.08820 0.000001000.00000 70 D13 0.11186 -0.10462 0.000001000.00000 71 D14 0.12560 -0.11245 0.000001000.00000 72 D15 0.12038 -0.10236 0.000001000.00000 73 D16 0.03261 -0.10104 0.000001000.00000 74 D17 -0.09588 0.07318 0.000001000.00000 75 D18 -0.00508 0.02464 0.000001000.00000 76 D19 -0.00142 0.00837 0.000001000.00000 77 D20 -0.00210 0.03045 0.000001000.00000 78 D21 0.00156 0.01417 0.000001000.00000 79 D22 -0.02066 -0.00613 0.000001000.00000 80 D23 0.21003 -0.22562 0.000001000.00000 81 D24 0.08921 -0.02907 0.000001000.00000 82 D25 -0.02417 0.00641 0.000001000.00000 83 D26 0.20652 -0.21308 0.000001000.00000 84 D27 0.08569 -0.01652 0.000001000.00000 85 D28 0.01135 -0.09260 0.000001000.00000 86 D29 -0.01199 -0.07917 0.000001000.00000 87 D30 -0.00653 -0.09218 0.000001000.00000 88 D31 -0.10723 -0.06612 0.000001000.00000 89 D32 -0.13056 -0.05270 0.000001000.00000 90 D33 -0.12510 -0.06571 0.000001000.00000 91 D34 -0.08103 -0.05955 0.000001000.00000 92 D35 -0.10437 -0.04613 0.000001000.00000 93 D36 -0.09891 -0.05914 0.000001000.00000 94 D37 -0.00492 0.09475 0.000001000.00000 95 D38 -0.09001 0.16457 0.000001000.00000 96 D39 0.04424 0.02059 0.000001000.00000 97 D40 -0.00004 0.06348 0.000001000.00000 98 D41 -0.09817 0.15527 0.000001000.00000 99 D42 0.03607 0.01129 0.000001000.00000 100 D43 0.08065 0.00051 0.000001000.00000 101 D44 0.09370 -0.02145 0.000001000.00000 102 D45 -0.00444 0.07033 0.000001000.00000 103 D46 0.12981 -0.07364 0.000001000.00000 104 D47 -0.04558 0.13100 0.000001000.00000 105 D48 -0.03253 0.10903 0.000001000.00000 106 D49 -0.13067 0.20082 0.000001000.00000 107 D50 0.00358 0.05684 0.000001000.00000 108 D51 0.11626 -0.07561 0.000001000.00000 109 D52 0.18390 -0.11851 0.000001000.00000 110 D53 0.16654 -0.10913 0.000001000.00000 RFO step: Lambda0=7.553612337D-07 Lambda=-3.22959540D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108618 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58857 -0.00002 0.00000 0.00053 0.00053 2.58910 R2 4.18375 -0.00006 0.00000 -0.00356 -0.00356 4.18019 R3 2.02393 -0.00022 0.00000 -0.00030 -0.00030 2.02363 R4 2.03022 -0.00004 0.00000 -0.00005 -0.00005 2.03017 R5 2.63592 -0.00025 0.00000 -0.00150 -0.00150 2.63442 R6 2.03054 -0.00003 0.00000 -0.00008 -0.00008 2.03046 R7 2.58894 0.00002 0.00000 0.00071 0.00071 2.58964 R8 2.03050 -0.00003 0.00000 -0.00007 -0.00007 2.03042 R9 4.16783 0.00014 0.00000 -0.00212 -0.00212 4.16571 R10 2.02422 -0.00024 0.00000 -0.00032 -0.00031 2.02391 R11 2.03024 -0.00003 0.00000 -0.00004 -0.00004 2.03020 R12 2.59975 0.00001 0.00000 0.00063 0.00063 2.60038 R13 4.50885 0.00002 0.00000 0.00119 0.00119 4.51004 R14 2.02356 0.00000 0.00000 0.00002 0.00002 2.02358 R15 2.02910 0.00000 0.00000 0.00001 0.00001 2.02911 R16 4.50635 0.00002 0.00000 0.00151 0.00151 4.50786 R17 2.02345 -0.00001 0.00000 -0.00002 -0.00002 2.02343 R18 2.02915 -0.00001 0.00000 -0.00001 -0.00001 2.02914 A1 1.77610 -0.00009 0.00000 -0.00118 -0.00118 1.77491 A2 2.10984 -0.00002 0.00000 0.00055 0.00055 2.11039 A3 2.09281 0.00006 0.00000 -0.00027 -0.00027 2.09254 A4 1.49438 0.00009 0.00000 0.00257 0.00257 1.49695 A5 1.80663 -0.00004 0.00000 -0.00061 -0.00061 1.80601 A6 2.00107 -0.00002 0.00000 -0.00050 -0.00050 2.00057 A7 2.12057 0.00006 0.00000 0.00041 0.00041 2.12098 A8 2.07523 -0.00001 0.00000 -0.00014 -0.00014 2.07510 A9 2.06405 -0.00004 0.00000 -0.00008 -0.00008 2.06396 A10 2.11943 0.00004 0.00000 0.00029 0.00029 2.11972 A11 2.06438 -0.00001 0.00000 -0.00001 -0.00001 2.06436 A12 2.07576 -0.00002 0.00000 -0.00011 -0.00011 2.07564 A13 1.77231 -0.00007 0.00000 -0.00060 -0.00060 1.77171 A14 2.10789 0.00002 0.00000 0.00084 0.00084 2.10873 A15 2.09389 0.00003 0.00000 -0.00053 -0.00053 2.09337 A16 1.50327 -0.00001 0.00000 0.00172 0.00172 1.50498 A17 1.80449 0.00000 0.00000 -0.00032 -0.00032 1.80417 A18 2.00084 -0.00002 0.00000 -0.00057 -0.00057 2.00027 A19 1.90568 -0.00007 0.00000 0.00013 0.00013 1.90580 A20 1.60475 0.00009 0.00000 0.00131 0.00131 1.60606 A21 1.58486 0.00000 0.00000 0.00037 0.00037 1.58524 A22 1.71338 -0.00001 0.00000 0.00115 0.00115 1.71453 A23 2.09322 -0.00002 0.00000 0.00027 0.00027 2.09349 A24 2.09093 0.00001 0.00000 -0.00074 -0.00074 2.09019 A25 2.05865 0.00002 0.00000 0.00081 0.00081 2.05945 A26 1.31160 0.00002 0.00000 -0.00070 -0.00070 1.31091 A27 2.00978 0.00000 0.00000 -0.00034 -0.00034 2.00944 A28 1.90399 0.00005 0.00000 0.00038 0.00038 1.90438 A29 1.59639 0.00000 0.00000 0.00114 0.00114 1.59754 A30 1.59259 -0.00005 0.00000 -0.00022 -0.00022 1.59237 A31 1.72803 0.00006 0.00000 0.00031 0.00031 1.72835 A32 2.09518 -0.00001 0.00000 0.00023 0.00023 2.09541 A33 2.08933 0.00001 0.00000 -0.00045 -0.00045 2.08888 A34 2.04596 -0.00005 0.00000 0.00092 0.00092 2.04688 A35 1.30462 0.00000 0.00000 -0.00021 -0.00021 1.30441 A36 2.01053 0.00000 0.00000 -0.00038 -0.00038 2.01016 A37 2.78856 0.00003 0.00000 -0.00328 -0.00328 2.78528 A38 5.11872 -0.00007 0.00000 0.00118 0.00118 5.11990 A39 1.18289 -0.00003 0.00000 -0.00242 -0.00242 1.18047 D1 1.02126 0.00008 0.00000 0.00125 0.00125 1.02252 D2 -1.88585 0.00004 0.00000 0.00031 0.00031 -1.88555 D3 -0.58323 0.00004 0.00000 -0.00120 -0.00120 -0.58443 D4 2.79284 0.00000 0.00000 -0.00215 -0.00215 2.79069 D5 2.99826 -0.00001 0.00000 -0.00048 -0.00048 2.99777 D6 0.09114 -0.00004 0.00000 -0.00143 -0.00143 0.08971 D7 -0.86189 -0.00002 0.00000 -0.00126 -0.00126 -0.86315 D8 1.27798 -0.00002 0.00000 -0.00042 -0.00042 1.27756 D9 -2.99379 -0.00003 0.00000 -0.00077 -0.00077 -2.99455 D10 1.24400 -0.00003 0.00000 -0.00023 -0.00023 1.24377 D11 -2.89931 -0.00003 0.00000 0.00060 0.00060 -2.89871 D12 -0.88790 -0.00003 0.00000 0.00026 0.00026 -0.88764 D13 -3.04390 -0.00004 0.00000 -0.00018 -0.00018 -3.04408 D14 -0.90403 -0.00003 0.00000 0.00065 0.00065 -0.90338 D15 1.10738 -0.00004 0.00000 0.00031 0.00031 1.10770 D16 1.76445 -0.00005 0.00000 0.00017 0.00017 1.76462 D17 -1.79537 0.00001 0.00000 -0.00048 -0.00048 -1.79585 D18 -0.00188 -0.00003 0.00000 -0.00110 -0.00110 -0.00297 D19 -2.90912 -0.00005 0.00000 -0.00189 -0.00189 -2.91101 D20 2.90669 0.00001 0.00000 -0.00017 -0.00017 2.90653 D21 -0.00055 -0.00001 0.00000 -0.00096 -0.00096 -0.00151 D22 -1.02927 -0.00002 0.00000 0.00081 0.00081 -1.02846 D23 0.58303 -0.00007 0.00000 0.00268 0.00268 0.58571 D24 -3.00141 0.00001 0.00000 0.00189 0.00189 -2.99952 D25 1.87649 0.00000 0.00000 0.00162 0.00162 1.87811 D26 -2.79439 -0.00005 0.00000 0.00349 0.00349 -2.79091 D27 -0.09565 0.00003 0.00000 0.00270 0.00270 -0.09295 D28 0.90158 -0.00003 0.00000 -0.00126 -0.00126 0.90032 D29 -1.24019 -0.00003 0.00000 -0.00216 -0.00216 -1.24235 D30 3.03237 -0.00004 0.00000 -0.00187 -0.00187 3.03049 D31 -1.20392 -0.00005 0.00000 -0.00243 -0.00243 -1.20635 D32 2.93749 -0.00005 0.00000 -0.00333 -0.00333 2.93416 D33 0.92687 -0.00006 0.00000 -0.00305 -0.00305 0.92382 D34 3.08224 -0.00003 0.00000 -0.00223 -0.00223 3.08001 D35 0.94047 -0.00003 0.00000 -0.00313 -0.00313 0.93734 D36 -1.07015 -0.00004 0.00000 -0.00285 -0.00285 -1.07300 D37 -0.02183 0.00003 0.00000 0.00122 0.00122 -0.02061 D38 -1.82621 0.00000 0.00000 -0.00059 -0.00059 -1.82680 D39 1.77493 0.00000 0.00000 0.00098 0.00098 1.77591 D40 -0.01407 0.00002 0.00000 0.00070 0.00070 -0.01338 D41 -2.26231 0.00004 0.00000 -0.00096 -0.00096 -2.26326 D42 1.33884 0.00005 0.00000 0.00061 0.00061 1.33945 D43 1.79324 0.00008 0.00000 0.00309 0.00309 1.79632 D44 2.23708 0.00003 0.00000 0.00294 0.00294 2.24002 D45 -0.01115 0.00005 0.00000 0.00128 0.00128 -0.00987 D46 -2.69320 0.00005 0.00000 0.00285 0.00285 -2.69034 D47 -1.81082 0.00006 0.00000 0.00103 0.00103 -1.80979 D48 -1.36698 0.00001 0.00000 0.00088 0.00088 -1.36610 D49 2.66798 0.00003 0.00000 -0.00078 -0.00078 2.66720 D50 -0.01407 0.00004 0.00000 0.00079 0.00079 -0.01328 D51 -2.00746 -0.00004 0.00000 -0.00034 -0.00034 -2.00781 D52 0.27310 -0.00004 0.00000 0.00081 0.00081 0.27391 D53 2.20782 -0.00004 0.00000 0.00020 0.00020 2.20802 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004283 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-1.236759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571122 1.069989 -0.436140 2 6 0 -1.587901 0.186644 -0.687158 3 6 0 -2.112668 -0.625263 0.317267 4 6 0 -1.631633 -0.577549 1.599558 5 6 0 0.490372 -1.089728 1.292720 6 6 0 1.015802 -0.274966 0.316176 7 1 0 -1.276008 0.341782 2.018383 8 1 0 -1.959832 -1.301166 2.322650 9 1 0 -2.748659 -1.442543 0.030876 10 1 0 -1.839758 -0.038892 -1.707057 11 1 0 -0.492058 1.563179 0.511095 12 1 0 -0.096839 1.585927 -1.250406 13 1 0 1.193822 -0.661589 -0.666344 14 1 0 0.250996 -2.108763 1.066989 15 1 0 0.704166 -0.889567 2.325765 16 1 0 1.626411 0.563216 0.594743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370090 0.000000 3 C 2.412025 1.394074 0.000000 4 C 2.825444 2.411426 1.370381 0.000000 5 C 2.963124 3.141379 2.818343 2.204401 0.000000 6 C 2.212061 2.828256 3.148021 2.957624 1.376064 7 H 2.655529 2.727874 2.128139 1.071006 2.386610 8 H 3.893817 3.377995 2.121736 1.074335 2.666263 9 H 3.357468 2.125366 1.074453 2.111096 3.494002 10 H 2.110518 1.074474 2.125135 3.356661 3.941120 11 H 1.070860 2.128740 2.730060 2.658213 2.934966 12 H 1.074321 2.120968 3.377947 3.893394 3.737838 13 H 2.483220 2.908249 3.449882 3.622785 2.125106 14 H 3.611058 3.424538 2.889596 2.484459 1.070835 15 H 3.618609 3.935670 3.469651 2.465905 1.073757 16 H 2.479655 3.480930 3.933216 3.595254 2.123671 6 7 8 9 10 6 C 0.000000 7 H 2.920664 0.000000 8 H 3.732750 1.805400 0.000000 9 H 3.951683 3.050033 2.427851 0.000000 10 H 3.507625 3.787035 4.224487 2.411794 0.000000 11 H 2.385459 2.092440 3.693313 3.789093 3.050103 12 H 2.674897 3.690978 4.957093 4.224389 2.426177 13 H 1.070754 3.783460 4.391887 4.079113 3.267024 14 H 2.124019 3.040076 2.667706 3.242732 4.043631 15 H 2.124452 2.351976 2.695609 4.182618 4.843434 16 H 1.073774 3.240342 4.395761 4.845849 4.204182 11 12 13 14 15 11 H 0.000000 12 H 1.805437 0.000000 13 H 3.029546 2.656738 0.000000 14 H 3.787387 4.375161 2.446973 0.000000 15 H 3.277184 4.422518 3.040469 1.810060 0.000000 16 H 2.344106 2.723986 1.810420 3.042080 2.440809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434787 -1.413931 0.489618 2 6 0 1.296631 -0.691135 -0.292647 3 6 0 1.290688 0.702917 -0.287718 4 6 0 0.419557 1.411459 0.497802 5 6 0 -1.527147 0.684185 -0.237589 6 6 0 -1.530775 -0.691801 -0.223337 7 1 0 0.117099 1.039256 1.455422 8 1 0 0.344111 2.477503 0.388004 9 1 0 1.825380 1.216997 -1.065071 10 1 0 1.834612 -1.194761 -1.074588 11 1 0 0.129835 -1.053140 1.450646 12 1 0 0.368528 -2.479496 0.369844 13 1 0 -1.431491 -1.237893 -1.139001 14 1 0 -1.415820 1.208898 -1.164395 15 1 0 -2.039125 1.226532 0.534869 16 1 0 -2.035572 -1.214056 0.567498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451487 3.6263590 2.3551525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5687982802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000005 0.000403 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603198772 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512637 -0.000034568 0.000139323 2 6 -0.000213826 -0.000073657 0.000029818 3 6 -0.000043028 0.000137655 -0.000184565 4 6 0.000201342 -0.000039758 0.000124078 5 6 -0.000314928 -0.000038408 0.000324610 6 6 -0.000283426 0.000383654 -0.000320315 7 1 0.000064140 -0.000093446 -0.000115105 8 1 -0.000056007 0.000003395 -0.000015377 9 1 0.000045218 -0.000047709 0.000012052 10 1 0.000015969 -0.000007547 -0.000013470 11 1 -0.000168620 -0.000112141 0.000018148 12 1 0.000024914 0.000046971 0.000046992 13 1 -0.000093291 -0.000073807 0.000003940 14 1 0.000156186 -0.000044840 0.000016518 15 1 0.000023424 0.000055856 -0.000001513 16 1 0.000129297 -0.000061649 -0.000065133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512637 RMS 0.000153708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223826 RMS 0.000049338 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02750 0.00305 0.01732 0.02143 0.02312 Eigenvalues --- 0.02582 0.03836 0.04626 0.04883 0.05173 Eigenvalues --- 0.05406 0.05657 0.06270 0.07066 0.07453 Eigenvalues --- 0.07784 0.08053 0.08613 0.08908 0.10305 Eigenvalues --- 0.10558 0.10790 0.11824 0.14834 0.15500 Eigenvalues --- 0.15695 0.17100 0.18920 0.33519 0.36998 Eigenvalues --- 0.37001 0.37001 0.37002 0.37229 0.37230 Eigenvalues --- 0.37230 0.37233 0.41138 0.50033 0.53080 Eigenvalues --- 0.58820 0.609501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D26 D23 D4 1 0.40129 0.39086 -0.23215 -0.23097 0.20814 D3 D49 A39 A37 A4 1 0.20326 0.19759 0.19013 0.18972 -0.18369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01955 -0.08318 -0.00019 -0.02750 2 R2 -0.12138 0.40129 -0.00016 0.00305 3 R3 0.01293 0.00993 -0.00001 0.01732 4 R4 0.00021 -0.00104 -0.00002 0.02143 5 R5 -0.03571 0.07673 -0.00001 0.02312 6 R6 0.00022 -0.00025 -0.00002 0.02582 7 R7 -0.00576 -0.08913 -0.00004 0.03836 8 R8 0.00022 0.00101 0.00016 0.04626 9 R9 -0.15945 0.39086 -0.00004 0.04883 10 R10 0.01788 0.01127 -0.00001 0.05173 11 R11 0.00021 -0.00384 0.00007 0.05406 12 R12 0.03218 -0.09212 0.00000 0.05657 13 R13 0.24433 0.02171 0.00000 0.06270 14 R14 -0.00079 -0.00317 0.00006 0.07066 15 R15 -0.00065 -0.00130 0.00002 0.07453 16 R16 0.26184 0.01885 0.00007 0.07784 17 R17 -0.00079 -0.00157 -0.00002 0.08053 18 R18 -0.00064 -0.00283 -0.00003 0.08613 19 A1 -0.07458 0.01369 0.00008 0.08908 20 A2 0.09151 0.00154 -0.00016 0.10305 21 A3 -0.05940 0.03111 -0.00013 0.10558 22 A4 0.19528 -0.18369 0.00010 0.10790 23 A5 0.00837 0.01830 0.00009 0.11824 24 A6 -0.07698 0.02675 -0.00011 0.14834 25 A7 0.03907 0.00298 -0.00006 0.15500 26 A8 -0.01927 0.01334 0.00001 0.15695 27 A9 -0.01859 -0.01686 -0.00002 0.17100 28 A10 0.01232 0.00424 0.00000 0.18920 29 A11 -0.00587 -0.02091 -0.00009 0.33519 30 A12 -0.00696 0.01698 -0.00001 0.36998 31 A13 -0.04805 0.01995 0.00000 0.37001 32 A14 0.07855 -0.00956 0.00000 0.37001 33 A15 -0.04867 0.03878 0.00002 0.37002 34 A16 0.20370 -0.17806 0.00001 0.37229 35 A17 -0.04248 -0.00748 0.00000 0.37230 36 A18 -0.06972 0.03600 0.00001 0.37230 37 A19 0.00728 -0.01943 0.00001 0.37233 38 A20 0.06700 -0.08574 0.00006 0.41138 39 A21 0.04195 -0.04708 0.00005 0.50033 40 A22 0.05670 -0.01676 0.00025 0.53080 41 A23 -0.00719 0.01075 0.00004 0.58820 42 A24 -0.03435 0.03596 -0.00002 0.60950 43 A25 0.03745 -0.08697 0.000001000.00000 44 A26 0.00168 -0.03369 0.000001000.00000 45 A27 -0.00950 0.02112 0.000001000.00000 46 A28 0.02938 -0.02177 0.000001000.00000 47 A29 0.05877 -0.06602 0.000001000.00000 48 A30 0.03455 -0.06391 0.000001000.00000 49 A31 0.09369 -0.04451 0.000001000.00000 50 A32 -0.01733 0.00626 0.000001000.00000 51 A33 -0.02793 0.03841 0.000001000.00000 52 A34 0.02102 -0.06023 0.000001000.00000 53 A35 -0.01233 -0.02795 0.000001000.00000 54 A36 -0.00872 0.02254 0.000001000.00000 55 A37 -0.27798 0.18972 0.000001000.00000 56 A38 0.15343 -0.17177 0.000001000.00000 57 A39 -0.17663 0.19013 0.000001000.00000 58 D1 0.00272 -0.00628 0.000001000.00000 59 D2 -0.00058 -0.00140 0.000001000.00000 60 D3 -0.20494 0.20326 0.000001000.00000 61 D4 -0.20823 0.20814 0.000001000.00000 62 D5 -0.06809 0.04096 0.000001000.00000 63 D6 -0.07138 0.04584 0.000001000.00000 64 D7 0.01691 -0.03391 0.000001000.00000 65 D8 0.03071 -0.06092 0.000001000.00000 66 D9 0.02550 -0.04331 0.000001000.00000 67 D10 0.14610 -0.06798 0.000001000.00000 68 D11 0.15990 -0.09500 0.000001000.00000 69 D12 0.15468 -0.07739 0.000001000.00000 70 D13 0.11198 -0.08214 0.000001000.00000 71 D14 0.12577 -0.10916 0.000001000.00000 72 D15 0.12056 -0.09154 0.000001000.00000 73 D16 0.03322 -0.09341 0.000001000.00000 74 D17 -0.09550 0.06234 0.000001000.00000 75 D18 -0.00511 0.03780 0.000001000.00000 76 D19 -0.00158 0.03407 0.000001000.00000 77 D20 -0.00199 0.03683 0.000001000.00000 78 D21 0.00155 0.03311 0.000001000.00000 79 D22 -0.02029 -0.02952 0.000001000.00000 80 D23 0.21041 -0.23097 0.000001000.00000 81 D24 0.08937 -0.05243 0.000001000.00000 82 D25 -0.02369 -0.03071 0.000001000.00000 83 D26 0.20701 -0.23215 0.000001000.00000 84 D27 0.08597 -0.05362 0.000001000.00000 85 D28 0.01104 -0.03997 0.000001000.00000 86 D29 -0.01231 -0.00909 0.000001000.00000 87 D30 -0.00690 -0.02529 0.000001000.00000 88 D31 -0.10735 0.00412 0.000001000.00000 89 D32 -0.13070 0.03500 0.000001000.00000 90 D33 -0.12529 0.01880 0.000001000.00000 91 D34 -0.08123 0.00852 0.000001000.00000 92 D35 -0.10457 0.03940 0.000001000.00000 93 D36 -0.09917 0.02320 0.000001000.00000 94 D37 -0.00488 0.04862 0.000001000.00000 95 D38 -0.09010 0.14328 0.000001000.00000 96 D39 0.04423 -0.02702 0.000001000.00000 97 D40 0.00000 0.03517 0.000001000.00000 98 D41 -0.09814 0.15027 0.000001000.00000 99 D42 0.03618 -0.02003 0.000001000.00000 100 D43 0.08083 -0.06718 0.000001000.00000 101 D44 0.09376 -0.08761 0.000001000.00000 102 D45 -0.00439 0.02748 0.000001000.00000 103 D46 0.12994 -0.14282 0.000001000.00000 104 D47 -0.04550 0.10293 0.000001000.00000 105 D48 -0.03257 0.08249 0.000001000.00000 106 D49 -0.13072 0.19759 0.000001000.00000 107 D50 0.00361 0.02729 0.000001000.00000 108 D51 0.11616 -0.04835 0.000001000.00000 109 D52 0.18392 -0.11596 0.000001000.00000 110 D53 0.16654 -0.09725 0.000001000.00000 RFO step: Lambda0=1.311038578D-06 Lambda=-9.98122875D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00457620 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58910 0.00014 0.00000 -0.00048 -0.00048 2.58862 R2 4.18019 -0.00022 0.00000 -0.00119 -0.00118 4.17900 R3 2.02363 -0.00004 0.00000 -0.00007 -0.00007 2.02356 R4 2.03017 0.00000 0.00000 0.00010 0.00010 2.03028 R5 2.63442 -0.00009 0.00000 -0.00017 -0.00017 2.63425 R6 2.03046 0.00001 0.00000 0.00010 0.00010 2.03056 R7 2.58964 0.00011 0.00000 -0.00025 -0.00025 2.58940 R8 2.03042 0.00001 0.00000 0.00009 0.00009 2.03052 R9 4.16571 -0.00009 0.00000 0.00305 0.00305 4.16876 R10 2.02391 -0.00005 0.00000 0.00014 0.00015 2.02406 R11 2.03020 0.00000 0.00000 0.00006 0.00006 2.03026 R12 2.60038 0.00021 0.00000 -0.00033 -0.00033 2.60005 R13 4.51004 -0.00009 0.00000 0.00106 0.00105 4.51109 R14 2.02358 0.00000 0.00000 -0.00001 -0.00001 2.02357 R15 2.02911 0.00001 0.00000 0.00019 0.00019 2.02929 R16 4.50786 -0.00009 0.00000 0.00231 0.00231 4.51018 R17 2.02343 0.00001 0.00000 0.00007 0.00007 2.02350 R18 2.02914 0.00001 0.00000 0.00004 0.00004 2.02918 A1 1.77491 0.00000 0.00000 -0.00064 -0.00065 1.77426 A2 2.11039 -0.00004 0.00000 0.00048 0.00048 2.11087 A3 2.09254 0.00002 0.00000 -0.00042 -0.00042 2.09213 A4 1.49695 0.00007 0.00000 0.00182 0.00182 1.49877 A5 1.80601 -0.00002 0.00000 -0.00075 -0.00074 1.80527 A6 2.00057 0.00000 0.00000 -0.00016 -0.00016 2.00041 A7 2.12098 -0.00002 0.00000 -0.00026 -0.00026 2.12072 A8 2.07510 0.00000 0.00000 -0.00022 -0.00022 2.07488 A9 2.06396 0.00001 0.00000 0.00003 0.00002 2.06399 A10 2.11972 0.00001 0.00000 0.00072 0.00072 2.12044 A11 2.06436 0.00002 0.00000 -0.00028 -0.00029 2.06408 A12 2.07564 -0.00004 0.00000 -0.00058 -0.00058 2.07506 A13 1.77171 0.00001 0.00000 0.00151 0.00150 1.77321 A14 2.10873 -0.00002 0.00000 0.00155 0.00155 2.11028 A15 2.09337 -0.00001 0.00000 -0.00183 -0.00183 2.09153 A16 1.50498 0.00000 0.00000 -0.00092 -0.00093 1.50406 A17 1.80417 0.00002 0.00000 -0.00053 -0.00053 1.80365 A18 2.00027 0.00001 0.00000 0.00036 0.00036 2.00063 A19 1.90580 -0.00006 0.00000 -0.00092 -0.00094 1.90486 A20 1.60606 0.00006 0.00000 0.00089 0.00091 1.60698 A21 1.58524 0.00004 0.00000 0.00164 0.00164 1.58687 A22 1.71453 -0.00005 0.00000 0.00365 0.00364 1.71817 A23 2.09349 -0.00002 0.00000 0.00098 0.00098 2.09447 A24 2.09019 -0.00001 0.00000 -0.00168 -0.00168 2.08851 A25 2.05945 0.00005 0.00000 -0.00051 -0.00052 2.05893 A26 1.31091 0.00004 0.00000 -0.00302 -0.00300 1.30790 A27 2.00944 0.00001 0.00000 0.00003 0.00003 2.00947 A28 1.90438 0.00004 0.00000 0.00112 0.00110 1.90548 A29 1.59754 0.00000 0.00000 0.00196 0.00197 1.59951 A30 1.59237 0.00000 0.00000 -0.00278 -0.00278 1.58959 A31 1.72835 0.00001 0.00000 -0.00204 -0.00205 1.72630 A32 2.09541 0.00000 0.00000 0.00078 0.00078 2.09619 A33 2.08888 -0.00002 0.00000 -0.00073 -0.00073 2.08815 A34 2.04688 0.00001 0.00000 0.00245 0.00245 2.04933 A35 1.30441 0.00002 0.00000 -0.00030 -0.00029 1.30412 A36 2.01016 0.00001 0.00000 -0.00024 -0.00024 2.00992 A37 2.78528 0.00005 0.00000 -0.00353 -0.00355 2.78174 A38 5.11990 0.00001 0.00000 -0.00190 -0.00190 5.11800 A39 1.18047 -0.00007 0.00000 -0.00161 -0.00161 1.17886 D1 1.02252 0.00002 0.00000 -0.00023 -0.00024 1.02228 D2 -1.88555 0.00004 0.00000 0.00202 0.00201 -1.88353 D3 -0.58443 -0.00005 0.00000 -0.00211 -0.00212 -0.58655 D4 2.79069 -0.00004 0.00000 0.00014 0.00014 2.79083 D5 2.99777 0.00000 0.00000 -0.00182 -0.00182 2.99595 D6 0.08971 0.00002 0.00000 0.00043 0.00043 0.09014 D7 -0.86315 -0.00003 0.00000 -0.00856 -0.00856 -0.87171 D8 1.27756 -0.00003 0.00000 -0.00659 -0.00658 1.27098 D9 -2.99455 -0.00002 0.00000 -0.00686 -0.00686 -3.00142 D10 1.24377 -0.00007 0.00000 -0.00773 -0.00774 1.23603 D11 -2.89871 -0.00006 0.00000 -0.00576 -0.00576 -2.90447 D12 -0.88764 -0.00005 0.00000 -0.00604 -0.00604 -0.89368 D13 -3.04408 -0.00005 0.00000 -0.00750 -0.00750 -3.05159 D14 -0.90338 -0.00004 0.00000 -0.00553 -0.00553 -0.90890 D15 1.10770 -0.00003 0.00000 -0.00580 -0.00581 1.10189 D16 1.76462 0.00004 0.00000 0.00035 0.00035 1.76497 D17 -1.79585 -0.00001 0.00000 0.00000 0.00000 -1.79585 D18 -0.00297 0.00000 0.00000 0.00240 0.00240 -0.00058 D19 -2.91101 0.00002 0.00000 0.00322 0.00322 -2.90779 D20 2.90653 -0.00002 0.00000 0.00013 0.00013 2.90665 D21 -0.00151 0.00000 0.00000 0.00095 0.00095 -0.00056 D22 -1.02846 -0.00001 0.00000 0.00072 0.00073 -1.02773 D23 0.58571 0.00000 0.00000 0.00089 0.00089 0.58661 D24 -2.99952 -0.00003 0.00000 0.00116 0.00117 -2.99835 D25 1.87811 -0.00002 0.00000 -0.00007 -0.00006 1.87805 D26 -2.79091 -0.00002 0.00000 0.00011 0.00010 -2.79080 D27 -0.09295 -0.00005 0.00000 0.00038 0.00038 -0.09258 D28 0.90032 -0.00002 0.00000 -0.00964 -0.00964 0.89069 D29 -1.24235 -0.00001 0.00000 -0.01086 -0.01086 -1.25321 D30 3.03049 -0.00003 0.00000 -0.01100 -0.01100 3.01950 D31 -1.20635 -0.00001 0.00000 -0.01111 -0.01110 -1.21745 D32 2.93416 0.00000 0.00000 -0.01232 -0.01232 2.92184 D33 0.92382 -0.00002 0.00000 -0.01246 -0.01246 0.91136 D34 3.08001 -0.00002 0.00000 -0.01124 -0.01124 3.06877 D35 0.93734 -0.00001 0.00000 -0.01246 -0.01246 0.92488 D36 -1.07300 -0.00003 0.00000 -0.01260 -0.01260 -1.08560 D37 -0.02061 0.00003 0.00000 0.01019 0.01019 -0.01042 D38 -1.82680 0.00001 0.00000 0.00658 0.00657 -1.82023 D39 1.77591 0.00005 0.00000 0.00711 0.00709 1.78300 D40 -0.01338 0.00002 0.00000 0.00648 0.00649 -0.00689 D41 -2.26326 0.00001 0.00000 0.00447 0.00448 -2.25878 D42 1.33945 0.00005 0.00000 0.00499 0.00500 1.34445 D43 1.79632 0.00005 0.00000 0.01119 0.01120 1.80752 D44 2.24002 0.00004 0.00000 0.00959 0.00959 2.24960 D45 -0.00987 0.00003 0.00000 0.00758 0.00758 -0.00229 D46 -2.69034 0.00007 0.00000 0.00810 0.00810 -2.68224 D47 -1.80979 0.00002 0.00000 0.00957 0.00958 -1.80021 D48 -1.36610 0.00001 0.00000 0.00797 0.00797 -1.35813 D49 2.66720 0.00000 0.00000 0.00596 0.00597 2.67316 D50 -0.01328 0.00004 0.00000 0.00649 0.00649 -0.00679 D51 -2.00781 -0.00007 0.00000 -0.00714 -0.00713 -2.01494 D52 0.27391 -0.00007 0.00000 -0.00620 -0.00620 0.26771 D53 2.20802 -0.00005 0.00000 -0.00683 -0.00683 2.20119 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.020924 0.001800 NO RMS Displacement 0.004576 0.001200 NO Predicted change in Energy=-4.352980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570701 1.071138 -0.434165 2 6 0 -1.588258 0.189587 -0.686952 3 6 0 -2.112783 -0.624527 0.315688 4 6 0 -1.633136 -0.579373 1.598454 5 6 0 0.491977 -1.087892 1.295474 6 6 0 1.014042 -0.278065 0.313285 7 1 0 -1.278991 0.338711 2.021449 8 1 0 -1.961872 -1.306378 2.317939 9 1 0 -2.747270 -1.442286 0.027153 10 1 0 -1.839486 -0.034269 -1.707432 11 1 0 -0.491211 1.563227 0.513564 12 1 0 -0.095641 1.587538 -1.247758 13 1 0 1.187709 -0.668415 -0.668578 14 1 0 0.256686 -2.109676 1.078062 15 1 0 0.706940 -0.878794 2.326607 16 1 0 1.627084 0.560184 0.586330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369838 0.000000 3 C 2.411551 1.393986 0.000000 4 C 2.825685 2.411720 1.370251 0.000000 5 C 2.963502 3.144733 2.821251 2.206013 0.000000 6 C 2.211434 2.826860 3.145961 2.958039 1.375887 7 H 2.658602 2.730077 2.129003 1.071084 2.387167 8 H 3.893843 3.377405 2.120542 1.074366 2.667310 9 H 3.356720 2.125151 1.074503 2.110664 3.496707 10 H 2.110201 1.074526 2.125114 3.356874 3.945033 11 H 1.070823 2.128764 2.730369 2.659269 2.933679 12 H 1.074376 2.120536 3.377345 3.893625 3.737813 13 H 2.484551 2.905597 3.444409 3.620018 2.125442 14 H 3.617869 3.435943 2.898493 2.486778 1.070828 15 H 3.613373 3.935849 3.472647 2.468971 1.073856 16 H 2.476438 3.478076 3.932352 3.598892 2.123090 6 7 8 9 10 6 C 0.000000 7 H 2.925105 0.000000 8 H 3.732576 1.805699 0.000000 9 H 3.947753 3.050412 2.425494 0.000000 10 H 3.505047 3.789172 4.223369 2.411507 0.000000 11 H 2.386683 2.096128 3.695029 3.789394 3.050027 12 H 2.673710 3.694266 4.956991 4.223312 2.425398 13 H 1.070789 3.786180 4.387042 4.070255 3.262708 14 H 2.124446 3.040211 2.665442 3.251703 4.057120 15 H 2.123358 2.349332 2.702861 4.187670 4.844685 16 H 1.073795 3.248675 4.400356 4.843299 4.199027 11 12 13 14 15 11 H 0.000000 12 H 1.805359 0.000000 13 H 3.032566 2.659278 0.000000 14 H 3.790544 4.382118 2.448426 0.000000 15 H 3.268969 4.416221 3.040811 1.810156 0.000000 16 H 2.344902 2.717925 1.810332 3.041044 2.438419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438495 -1.411958 0.491066 2 6 0 1.299255 -0.688267 -0.291122 3 6 0 1.288827 0.705678 -0.288761 4 6 0 0.416496 1.413637 0.495725 5 6 0 -1.531768 0.679710 -0.233735 6 6 0 -1.526864 -0.696152 -0.226866 7 1 0 0.115451 1.044559 1.455086 8 1 0 0.338678 2.479059 0.381341 9 1 0 1.820714 1.219788 -1.068083 10 1 0 1.838356 -1.191650 -1.072520 11 1 0 0.132139 -1.051500 1.451732 12 1 0 0.374724 -2.477792 0.371840 13 1 0 -1.423227 -1.237429 -1.144944 14 1 0 -1.429737 1.210954 -1.157879 15 1 0 -2.043836 1.213227 0.544925 16 1 0 -2.029902 -1.225101 0.560662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452244 3.6248885 2.3542946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5525003402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000046 -0.000132 -0.001511 Ang= 0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603202421 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000620677 0.000219865 -0.000017764 2 6 -0.000162510 -0.000304573 -0.000050886 3 6 -0.000108647 0.000074745 -0.000147551 4 6 0.000107590 -0.000273110 0.000237640 5 6 -0.000215164 0.000048841 0.000377409 6 6 -0.000053359 0.000551761 -0.000316458 7 1 0.000050900 -0.000123567 -0.000254580 8 1 0.000009679 0.000096859 0.000105276 9 1 0.000012672 0.000010345 0.000021081 10 1 -0.000000839 -0.000005649 0.000025971 11 1 -0.000128578 -0.000183777 0.000096323 12 1 0.000003156 0.000081869 0.000079888 13 1 -0.000088962 -0.000129409 0.000050505 14 1 -0.000103344 0.000019693 -0.000065265 15 1 -0.000030921 -0.000060182 -0.000019964 16 1 0.000087650 -0.000023711 -0.000121626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620677 RMS 0.000181653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375994 RMS 0.000071708 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02289 0.00302 0.01681 0.02273 0.02410 Eigenvalues --- 0.02469 0.03483 0.04051 0.04872 0.05176 Eigenvalues --- 0.05370 0.05660 0.06273 0.07027 0.07430 Eigenvalues --- 0.07736 0.08051 0.08623 0.08798 0.09987 Eigenvalues --- 0.10508 0.10759 0.11774 0.14696 0.15465 Eigenvalues --- 0.15694 0.17128 0.18948 0.33433 0.36998 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37230 0.37232 0.41123 0.50030 0.52823 Eigenvalues --- 0.58796 0.609541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D26 D23 D49 1 0.39239 0.38221 -0.23767 -0.22534 0.20082 A37 D4 D3 A39 A4 1 0.20031 0.19536 0.18814 0.17570 -0.16799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01930 -0.07594 -0.00012 -0.02289 2 R2 -0.12123 0.39239 -0.00002 0.00302 3 R3 0.01264 0.01185 -0.00009 0.01681 4 R4 0.00021 -0.00189 -0.00001 0.02273 5 R5 -0.03577 0.07148 -0.00016 0.02410 6 R6 0.00022 -0.00041 0.00004 0.02469 7 R7 -0.00557 -0.08500 -0.00011 0.03483 8 R8 0.00022 0.00079 0.00009 0.04051 9 R9 -0.15971 0.38221 0.00002 0.04872 10 R10 0.01835 0.01235 -0.00004 0.05176 11 R11 0.00021 -0.00435 0.00008 0.05370 12 R12 0.03215 -0.08501 0.00004 0.05660 13 R13 0.24415 0.04910 -0.00002 0.06273 14 R14 -0.00079 -0.00284 0.00002 0.07027 15 R15 -0.00064 -0.00190 0.00003 0.07430 16 R16 0.26173 0.04128 0.00005 0.07736 17 R17 -0.00079 -0.00122 -0.00002 0.08051 18 R18 -0.00064 -0.00336 0.00001 0.08623 19 A1 -0.07453 0.01520 0.00007 0.08798 20 A2 0.09125 -0.00976 -0.00012 0.09987 21 A3 -0.05935 0.03346 -0.00018 0.10508 22 A4 0.19534 -0.16799 0.00004 0.10759 23 A5 0.00822 0.02130 0.00004 0.11774 24 A6 -0.07687 0.02702 -0.00015 0.14696 25 A7 0.03891 0.00234 -0.00010 0.15465 26 A8 -0.01920 0.01463 -0.00006 0.15694 27 A9 -0.01848 -0.01796 0.00023 0.17128 28 A10 0.01258 -0.00168 -0.00019 0.18948 29 A11 -0.00600 -0.01872 0.00004 0.33433 30 A12 -0.00709 0.01840 0.00001 0.36998 31 A13 -0.04807 0.01484 -0.00001 0.37000 32 A14 0.07852 -0.02360 0.00002 0.37001 33 A15 -0.04885 0.04906 -0.00004 0.37002 34 A16 0.20354 -0.15938 -0.00003 0.37228 35 A17 -0.04249 -0.00743 0.00000 0.37230 36 A18 -0.06953 0.03346 0.00000 0.37230 37 A19 0.00748 -0.01785 -0.00002 0.37232 38 A20 0.06694 -0.08777 0.00001 0.41123 39 A21 0.04194 -0.06133 0.00020 0.50030 40 A22 0.05691 -0.02564 0.00050 0.52823 41 A23 -0.00718 0.00307 0.00008 0.58796 42 A24 -0.03456 0.04527 0.00003 0.60954 43 A25 0.03682 -0.08678 0.000001000.00000 44 A26 0.00203 -0.03380 0.000001000.00000 45 A27 -0.00955 0.02648 0.000001000.00000 46 A28 0.02926 -0.02762 0.000001000.00000 47 A29 0.05887 -0.06208 0.000001000.00000 48 A30 0.03451 -0.06612 0.000001000.00000 49 A31 0.09348 -0.05055 0.000001000.00000 50 A32 -0.01750 0.00070 0.000001000.00000 51 A33 -0.02781 0.04149 0.000001000.00000 52 A34 0.02136 -0.05669 0.000001000.00000 53 A35 -0.01254 -0.02744 0.000001000.00000 54 A36 -0.00871 0.02745 0.000001000.00000 55 A37 -0.27813 0.20031 0.000001000.00000 56 A38 0.15314 -0.15010 0.000001000.00000 57 A39 -0.17648 0.17570 0.000001000.00000 58 D1 0.00271 -0.00448 0.000001000.00000 59 D2 -0.00064 0.00274 0.000001000.00000 60 D3 -0.20504 0.18814 0.000001000.00000 61 D4 -0.20838 0.19536 0.000001000.00000 62 D5 -0.06799 0.04856 0.000001000.00000 63 D6 -0.07133 0.05578 0.000001000.00000 64 D7 0.01699 -0.02900 0.000001000.00000 65 D8 0.03090 -0.06219 0.000001000.00000 66 D9 0.02560 -0.03952 0.000001000.00000 67 D10 0.14584 -0.07151 0.000001000.00000 68 D11 0.15976 -0.10470 0.000001000.00000 69 D12 0.15445 -0.08203 0.000001000.00000 70 D13 0.11185 -0.08166 0.000001000.00000 71 D14 0.12577 -0.11485 0.000001000.00000 72 D15 0.12047 -0.09218 0.000001000.00000 73 D16 0.03367 -0.08295 0.000001000.00000 74 D17 -0.09525 0.05191 0.000001000.00000 75 D18 -0.00508 0.04348 0.000001000.00000 76 D19 -0.00155 0.05091 0.000001000.00000 77 D20 -0.00191 0.04054 0.000001000.00000 78 D21 0.00161 0.04796 0.000001000.00000 79 D22 -0.02022 -0.03951 0.000001000.00000 80 D23 0.21058 -0.22534 0.000001000.00000 81 D24 0.08942 -0.06362 0.000001000.00000 82 D25 -0.02361 -0.05184 0.000001000.00000 83 D26 0.20720 -0.23767 0.000001000.00000 84 D27 0.08604 -0.07595 0.000001000.00000 85 D28 0.01107 -0.02298 0.000001000.00000 86 D29 -0.01231 0.01674 0.000001000.00000 87 D30 -0.00707 -0.00381 0.000001000.00000 88 D31 -0.10754 0.03219 0.000001000.00000 89 D32 -0.13092 0.07191 0.000001000.00000 90 D33 -0.12568 0.05137 0.000001000.00000 91 D34 -0.08143 0.03471 0.000001000.00000 92 D35 -0.10480 0.07443 0.000001000.00000 93 D36 -0.09956 0.05389 0.000001000.00000 94 D37 -0.00459 0.03769 0.000001000.00000 95 D38 -0.08992 0.13434 0.000001000.00000 96 D39 0.04438 -0.04303 0.000001000.00000 97 D40 0.00070 0.02947 0.000001000.00000 98 D41 -0.09774 0.14893 0.000001000.00000 99 D42 0.03657 -0.02843 0.000001000.00000 100 D43 0.08124 -0.08352 0.000001000.00000 101 D44 0.09435 -0.10635 0.000001000.00000 102 D45 -0.00409 0.01312 0.000001000.00000 103 D46 0.13021 -0.16424 0.000001000.00000 104 D47 -0.04520 0.10418 0.000001000.00000 105 D48 -0.03209 0.08136 0.000001000.00000 106 D49 -0.13053 0.20082 0.000001000.00000 107 D50 0.00377 0.02346 0.000001000.00000 108 D51 0.11603 -0.04874 0.000001000.00000 109 D52 0.18390 -0.12641 0.000001000.00000 110 D53 0.16635 -0.10235 0.000001000.00000 RFO step: Lambda0=6.105225904D-07 Lambda=-4.42739996D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090278 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58862 0.00038 0.00000 0.00035 0.00035 2.58897 R2 4.17900 -0.00024 0.00000 -0.00101 -0.00101 4.17800 R3 2.02356 -0.00001 0.00000 -0.00016 -0.00016 2.02340 R4 2.03028 -0.00002 0.00000 -0.00010 -0.00010 2.03017 R5 2.63425 0.00004 0.00000 0.00055 0.00055 2.63480 R6 2.03056 -0.00002 0.00000 -0.00006 -0.00006 2.03050 R7 2.58940 0.00014 0.00000 -0.00011 -0.00011 2.58929 R8 2.03052 -0.00002 0.00000 -0.00005 -0.00005 2.03047 R9 4.16876 -0.00010 0.00000 0.00122 0.00122 4.16998 R10 2.02406 -0.00008 0.00000 -0.00029 -0.00029 2.02377 R11 2.03026 0.00000 0.00000 -0.00003 -0.00003 2.03022 R12 2.60005 0.00036 0.00000 0.00022 0.00022 2.60027 R13 4.51109 -0.00013 0.00000 -0.00206 -0.00206 4.50903 R14 2.02357 0.00002 0.00000 0.00004 0.00004 2.02361 R15 2.02929 -0.00004 0.00000 -0.00009 -0.00009 2.02920 R16 4.51018 -0.00010 0.00000 -0.00124 -0.00124 4.50894 R17 2.02350 -0.00001 0.00000 -0.00003 -0.00003 2.02346 R18 2.02918 0.00000 0.00000 -0.00001 -0.00001 2.02917 A1 1.77426 -0.00006 0.00000 -0.00074 -0.00074 1.77352 A2 2.11087 -0.00007 0.00000 -0.00060 -0.00060 2.11028 A3 2.09213 0.00006 0.00000 0.00077 0.00077 2.09290 A4 1.49877 0.00006 0.00000 -0.00015 -0.00015 1.49862 A5 1.80527 0.00000 0.00000 -0.00010 -0.00010 1.80517 A6 2.00041 0.00000 0.00000 0.00020 0.00020 2.00061 A7 2.12072 0.00005 0.00000 0.00001 0.00001 2.12072 A8 2.07488 -0.00001 0.00000 0.00028 0.00028 2.07516 A9 2.06399 -0.00003 0.00000 -0.00001 -0.00001 2.06398 A10 2.12044 0.00001 0.00000 -0.00004 -0.00004 2.12040 A11 2.06408 0.00001 0.00000 0.00018 0.00018 2.06426 A12 2.07506 -0.00002 0.00000 -0.00001 -0.00001 2.07505 A13 1.77321 -0.00006 0.00000 -0.00006 -0.00006 1.77315 A14 2.11028 -0.00006 0.00000 -0.00058 -0.00058 2.10970 A15 2.09153 0.00007 0.00000 0.00082 0.00082 2.09235 A16 1.50406 -0.00001 0.00000 -0.00163 -0.00163 1.50243 A17 1.80365 0.00006 0.00000 0.00056 0.00055 1.80420 A18 2.00063 -0.00001 0.00000 0.00016 0.00016 2.00079 A19 1.90486 0.00009 0.00000 -0.00019 -0.00019 1.90468 A20 1.60698 -0.00008 0.00000 -0.00053 -0.00053 1.60644 A21 1.58687 -0.00002 0.00000 0.00070 0.00070 1.58757 A22 1.71817 0.00006 0.00000 -0.00017 -0.00017 1.71800 A23 2.09447 0.00000 0.00000 -0.00034 -0.00034 2.09413 A24 2.08851 0.00000 0.00000 0.00032 0.00032 2.08883 A25 2.05893 -0.00008 0.00000 -0.00037 -0.00037 2.05856 A26 1.30790 0.00000 0.00000 0.00077 0.00077 1.30868 A27 2.00947 0.00001 0.00000 0.00004 0.00004 2.00950 A28 1.90548 -0.00003 0.00000 0.00028 0.00028 1.90575 A29 1.59951 0.00004 0.00000 -0.00031 -0.00031 1.59920 A30 1.58959 0.00001 0.00000 0.00016 0.00016 1.58975 A31 1.72630 -0.00005 0.00000 -0.00067 -0.00067 1.72562 A32 2.09619 -0.00005 0.00000 -0.00089 -0.00089 2.09529 A33 2.08815 0.00004 0.00000 0.00096 0.00096 2.08910 A34 2.04933 0.00006 0.00000 0.00016 0.00016 2.04949 A35 1.30412 0.00003 0.00000 0.00131 0.00131 1.30543 A36 2.00992 0.00000 0.00000 -0.00014 -0.00014 2.00979 A37 2.78174 0.00009 0.00000 0.00203 0.00203 2.78377 A38 5.11800 0.00003 0.00000 -0.00118 -0.00118 5.11682 A39 1.17886 -0.00007 0.00000 0.00006 0.00006 1.17891 D1 1.02228 0.00004 0.00000 0.00158 0.00158 1.02386 D2 -1.88353 0.00002 0.00000 0.00019 0.00019 -1.88334 D3 -0.58655 0.00002 0.00000 0.00234 0.00234 -0.58420 D4 2.79083 0.00000 0.00000 0.00095 0.00095 2.79178 D5 2.99595 0.00003 0.00000 0.00129 0.00129 2.99724 D6 0.09014 0.00001 0.00000 -0.00010 -0.00010 0.09004 D7 -0.87171 0.00002 0.00000 -0.00152 -0.00152 -0.87323 D8 1.27098 -0.00002 0.00000 -0.00255 -0.00255 1.26842 D9 -3.00142 -0.00002 0.00000 -0.00269 -0.00269 -3.00411 D10 1.23603 -0.00004 0.00000 -0.00219 -0.00219 1.23384 D11 -2.90447 -0.00008 0.00000 -0.00322 -0.00322 -2.90769 D12 -0.89368 -0.00008 0.00000 -0.00336 -0.00336 -0.89704 D13 -3.05159 -0.00002 0.00000 -0.00202 -0.00202 -3.05360 D14 -0.90890 -0.00006 0.00000 -0.00305 -0.00305 -0.91195 D15 1.10189 -0.00006 0.00000 -0.00319 -0.00319 1.09870 D16 1.76497 -0.00003 0.00000 -0.00098 -0.00098 1.76399 D17 -1.79585 -0.00003 0.00000 0.00017 0.00017 -1.79568 D18 -0.00058 -0.00002 0.00000 -0.00139 -0.00139 -0.00196 D19 -2.90779 0.00000 0.00000 -0.00205 -0.00205 -2.90984 D20 2.90665 0.00001 0.00000 0.00003 0.00003 2.90669 D21 -0.00056 0.00002 0.00000 -0.00063 -0.00063 -0.00119 D22 -1.02773 0.00006 0.00000 0.00098 0.00098 -1.02674 D23 0.58661 0.00000 0.00000 -0.00112 -0.00112 0.58549 D24 -2.99835 -0.00001 0.00000 -0.00004 -0.00004 -2.99840 D25 1.87805 0.00005 0.00000 0.00168 0.00168 1.87972 D26 -2.79080 -0.00001 0.00000 -0.00043 -0.00043 -2.79123 D27 -0.09258 -0.00002 0.00000 0.00065 0.00065 -0.09193 D28 0.89069 -0.00001 0.00000 -0.00103 -0.00103 0.88966 D29 -1.25321 0.00000 0.00000 -0.00038 -0.00038 -1.25359 D30 3.01950 0.00000 0.00000 -0.00043 -0.00043 3.01907 D31 -1.21745 0.00006 0.00000 -0.00011 -0.00011 -1.21756 D32 2.92184 0.00007 0.00000 0.00054 0.00054 2.92238 D33 0.91136 0.00006 0.00000 0.00049 0.00049 0.91185 D34 3.06877 0.00006 0.00000 0.00008 0.00008 3.06886 D35 0.92488 0.00007 0.00000 0.00073 0.00073 0.92561 D36 -1.08560 0.00007 0.00000 0.00068 0.00068 -1.08492 D37 -0.01042 0.00003 0.00000 0.00129 0.00129 -0.00913 D38 -1.82023 0.00002 0.00000 0.00193 0.00193 -1.81830 D39 1.78300 0.00003 0.00000 0.00213 0.00213 1.78514 D40 -0.00689 0.00004 0.00000 0.00086 0.00086 -0.00603 D41 -2.25878 0.00003 0.00000 0.00183 0.00183 -2.25696 D42 1.34445 0.00004 0.00000 0.00203 0.00203 1.34648 D43 1.80752 -0.00001 0.00000 0.00032 0.00032 1.80784 D44 2.24960 -0.00001 0.00000 -0.00001 -0.00001 2.24960 D45 -0.00229 -0.00001 0.00000 0.00096 0.00096 -0.00133 D46 -2.68224 0.00000 0.00000 0.00117 0.00117 -2.68108 D47 -1.80021 0.00000 0.00000 0.00038 0.00038 -1.79983 D48 -1.35813 0.00000 0.00000 0.00005 0.00005 -1.35808 D49 2.67316 0.00000 0.00000 0.00102 0.00102 2.67418 D50 -0.00679 0.00001 0.00000 0.00123 0.00123 -0.00557 D51 -2.01494 -0.00002 0.00000 -0.00202 -0.00202 -2.01696 D52 0.26771 -0.00008 0.00000 -0.00363 -0.00363 0.26408 D53 2.20119 -0.00007 0.00000 -0.00321 -0.00321 2.19798 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003783 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-1.908422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570546 1.071438 -0.433720 2 6 0 -1.587440 0.189050 -0.687249 3 6 0 -2.112888 -0.624884 0.315462 4 6 0 -1.633775 -0.579764 1.598364 5 6 0 0.492299 -1.087364 1.295877 6 6 0 1.013772 -0.277795 0.313001 7 1 0 -1.278630 0.338179 2.020441 8 1 0 -1.962650 -1.306113 2.318422 9 1 0 -2.748125 -1.442044 0.026974 10 1 0 -1.838338 -0.034790 -1.707780 11 1 0 -0.491823 1.562218 0.514655 12 1 0 -0.095075 1.588830 -1.246369 13 1 0 1.185707 -0.669090 -0.668772 14 1 0 0.257036 -2.109210 1.078627 15 1 0 0.707631 -0.878138 2.326856 16 1 0 1.627933 0.560187 0.584330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370021 0.000000 3 C 2.411970 1.394278 0.000000 4 C 2.826002 2.411897 1.370191 0.000000 5 C 2.963372 3.144414 2.821720 2.206660 0.000000 6 C 2.210901 2.825730 3.145867 2.958521 1.376003 7 H 2.657434 2.729320 2.128481 1.070932 2.386075 8 H 3.894224 3.377921 2.120965 1.074348 2.668375 9 H 3.357332 2.125505 1.074478 2.110585 3.498037 10 H 2.110513 1.074494 2.125346 3.356997 3.944837 11 H 1.070738 2.128507 2.729642 2.658301 2.932421 12 H 1.074321 2.121121 3.378079 3.893957 3.737652 13 H 2.483770 2.902946 3.442586 3.619027 2.124997 14 H 3.617818 3.435464 2.898653 2.486865 1.070848 15 H 3.613221 3.935870 3.473496 2.470204 1.073807 16 H 2.476109 3.477540 3.933246 3.600902 2.123768 6 7 8 9 10 6 C 0.000000 7 H 2.924018 0.000000 8 H 3.733395 1.805650 0.000000 9 H 3.948311 3.050003 2.426145 0.000000 10 H 3.503875 3.788405 4.223981 2.411939 0.000000 11 H 2.386028 2.093974 3.693809 3.788710 3.050042 12 H 2.673100 3.692828 4.957445 4.224486 2.426523 13 H 1.070771 3.784100 4.386487 4.068975 3.259866 14 H 2.124363 3.038914 2.666282 3.253011 4.056831 15 H 2.123617 2.349159 2.704373 4.189236 4.844738 16 H 1.073791 3.249586 4.402549 4.844529 4.197952 11 12 13 14 15 11 H 0.000000 12 H 1.805359 0.000000 13 H 3.032053 2.659366 0.000000 14 H 3.789227 4.382362 2.447402 0.000000 15 H 3.267736 4.415677 3.040730 1.810152 0.000000 16 H 2.345696 2.716307 1.810235 3.041278 2.439699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436060 -1.412533 0.491659 2 6 0 1.297577 -0.690404 -0.291460 3 6 0 1.290087 0.703852 -0.288820 4 6 0 0.419059 1.413415 0.495561 5 6 0 -1.531004 0.681859 -0.233431 6 6 0 -1.527419 -0.694125 -0.227176 7 1 0 0.116595 1.043806 1.454102 8 1 0 0.342911 2.479034 0.382061 9 1 0 1.823715 1.217159 -1.067448 10 1 0 1.835835 -1.194743 -1.072778 11 1 0 0.130252 -1.050122 1.451669 12 1 0 0.370210 -2.478329 0.373723 13 1 0 -1.422973 -1.234255 -1.145817 14 1 0 -1.428047 1.213114 -1.157490 15 1 0 -2.042729 1.215795 0.545099 16 1 0 -2.031933 -1.223841 0.558886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443432 3.6253199 2.3543435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5493411682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000042 0.000756 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603205222 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000413143 -0.000086678 0.000030696 2 6 -0.000213191 -0.000130538 0.000118636 3 6 -0.000020694 0.000123760 -0.000264669 4 6 0.000172735 -0.000185470 0.000164046 5 6 -0.000088511 0.000093714 0.000243255 6 6 -0.000054969 0.000321168 -0.000285693 7 1 0.000037171 -0.000044813 -0.000140273 8 1 -0.000015923 0.000077697 0.000063076 9 1 0.000043043 -0.000018529 -0.000023347 10 1 0.000007735 -0.000001613 0.000006398 11 1 -0.000129479 -0.000081714 0.000115451 12 1 -0.000014070 0.000052432 0.000027435 13 1 -0.000028849 -0.000107811 0.000029349 14 1 -0.000112461 0.000041399 -0.000048402 15 1 -0.000037561 -0.000027903 0.000011730 16 1 0.000041882 -0.000025103 -0.000047687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413143 RMS 0.000129895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183905 RMS 0.000047302 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01840 0.00191 0.01366 0.02075 0.02251 Eigenvalues --- 0.02523 0.03218 0.03928 0.04873 0.05176 Eigenvalues --- 0.05310 0.05650 0.06276 0.07024 0.07419 Eigenvalues --- 0.07704 0.08051 0.08622 0.08729 0.09789 Eigenvalues --- 0.10385 0.10751 0.11755 0.14699 0.15462 Eigenvalues --- 0.15688 0.16964 0.18853 0.33434 0.36998 Eigenvalues --- 0.37000 0.37001 0.37002 0.37227 0.37230 Eigenvalues --- 0.37230 0.37232 0.41108 0.49969 0.52504 Eigenvalues --- 0.58793 0.609551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D26 D23 D46 1 0.40836 0.36516 -0.25960 -0.22904 -0.21589 A37 D4 A39 A4 D49 1 0.19665 0.18760 0.18697 -0.18024 0.17974 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01929 -0.07370 -0.00011 -0.01840 2 R2 -0.12102 0.40836 -0.00010 0.00191 3 R3 0.01259 0.01422 -0.00012 0.01366 4 R4 0.00021 -0.00137 0.00008 0.02075 5 R5 -0.03581 0.06592 0.00001 0.02251 6 R6 0.00022 -0.00064 0.00000 0.02523 7 R7 -0.00556 -0.08166 -0.00008 0.03218 8 R8 0.00022 0.00057 0.00003 0.03928 9 R9 -0.15952 0.36516 0.00001 0.04873 10 R10 0.01835 0.01364 -0.00005 0.05176 11 R11 0.00021 -0.00433 0.00005 0.05310 12 R12 0.03220 -0.08153 0.00001 0.05650 13 R13 0.24480 0.05578 -0.00003 0.06276 14 R14 -0.00079 -0.00315 0.00005 0.07024 15 R15 -0.00064 -0.00213 0.00004 0.07419 16 R16 0.26238 0.03355 0.00004 0.07704 17 R17 -0.00079 -0.00117 -0.00003 0.08051 18 R18 -0.00064 -0.00362 0.00001 0.08622 19 A1 -0.07472 0.02984 0.00005 0.08729 20 A2 0.09150 -0.00545 -0.00016 0.09789 21 A3 -0.05935 0.02626 -0.00011 0.10385 22 A4 0.19561 -0.18024 0.00003 0.10751 23 A5 0.00819 0.02704 0.00005 0.11755 24 A6 -0.07698 0.02621 -0.00001 0.14699 25 A7 0.03882 0.00912 -0.00002 0.15462 26 A8 -0.01915 0.00879 -0.00005 0.15688 27 A9 -0.01845 -0.02186 0.00017 0.16964 28 A10 0.01254 -0.00336 -0.00011 0.18853 29 A11 -0.00598 -0.02151 -0.00018 0.33434 30 A12 -0.00709 0.01924 0.00001 0.36998 31 A13 -0.04828 0.01019 0.00000 0.37000 32 A14 0.07873 -0.02657 0.00000 0.37001 33 A15 -0.04880 0.05128 0.00001 0.37002 34 A16 0.20370 -0.14781 -0.00001 0.37227 35 A17 -0.04239 -0.00952 0.00000 0.37230 36 A18 -0.06961 0.03207 -0.00001 0.37230 37 A19 0.00746 -0.00662 0.00000 0.37232 38 A20 0.06691 -0.09715 0.00011 0.41108 39 A21 0.04199 -0.08069 0.00010 0.49969 40 A22 0.05680 -0.02906 0.00019 0.52504 41 A23 -0.00710 0.00680 0.00002 0.58793 42 A24 -0.03460 0.04648 0.00007 0.60955 43 A25 0.03692 -0.09286 0.000001000.00000 44 A26 0.00205 -0.04077 0.000001000.00000 45 A27 -0.00958 0.02888 0.000001000.00000 46 A28 0.02917 -0.03780 0.000001000.00000 47 A29 0.05891 -0.06346 0.000001000.00000 48 A30 0.03455 -0.06331 0.000001000.00000 49 A31 0.09340 -0.04037 0.000001000.00000 50 A32 -0.01747 0.01249 0.000001000.00000 51 A33 -0.02782 0.02878 0.000001000.00000 52 A34 0.02158 -0.06414 0.000001000.00000 53 A35 -0.01263 -0.04856 0.000001000.00000 54 A36 -0.00874 0.03284 0.000001000.00000 55 A37 -0.27824 0.19665 0.000001000.00000 56 A38 0.15351 -0.13803 0.000001000.00000 57 A39 -0.17668 0.18697 0.000001000.00000 58 D1 0.00305 -0.03206 0.000001000.00000 59 D2 -0.00028 -0.00959 0.000001000.00000 60 D3 -0.20478 0.16514 0.000001000.00000 61 D4 -0.20811 0.18760 0.000001000.00000 62 D5 -0.06782 0.03518 0.000001000.00000 63 D6 -0.07114 0.05765 0.000001000.00000 64 D7 0.01677 0.01724 0.000001000.00000 65 D8 0.03069 -0.00629 0.000001000.00000 66 D9 0.02536 0.02185 0.000001000.00000 67 D10 0.14577 -0.02255 0.000001000.00000 68 D11 0.15969 -0.04607 0.000001000.00000 69 D12 0.15435 -0.01793 0.000001000.00000 70 D13 0.11169 -0.03616 0.000001000.00000 71 D14 0.12561 -0.05968 0.000001000.00000 72 D15 0.12028 -0.03154 0.000001000.00000 73 D16 0.03339 -0.07284 0.000001000.00000 74 D17 -0.09540 0.05122 0.000001000.00000 75 D18 -0.00516 0.06551 0.000001000.00000 76 D19 -0.00157 0.09060 0.000001000.00000 77 D20 -0.00201 0.04713 0.000001000.00000 78 D21 0.00158 0.07222 0.000001000.00000 79 D22 -0.02048 -0.05356 0.000001000.00000 80 D23 0.21026 -0.22904 0.000001000.00000 81 D24 0.08935 -0.07288 0.000001000.00000 82 D25 -0.02392 -0.08412 0.000001000.00000 83 D26 0.20682 -0.25960 0.000001000.00000 84 D27 0.08590 -0.10344 0.000001000.00000 85 D28 0.01132 0.01025 0.000001000.00000 86 D29 -0.01207 0.04691 0.000001000.00000 87 D30 -0.00683 0.02524 0.000001000.00000 88 D31 -0.10741 0.06623 0.000001000.00000 89 D32 -0.13079 0.10289 0.000001000.00000 90 D33 -0.12555 0.08122 0.000001000.00000 91 D34 -0.08129 0.06756 0.000001000.00000 92 D35 -0.10468 0.10422 0.000001000.00000 93 D36 -0.09943 0.08255 0.000001000.00000 94 D37 -0.00456 -0.00224 0.000001000.00000 95 D38 -0.08981 0.09709 0.000001000.00000 96 D39 0.04446 -0.09247 0.000001000.00000 97 D40 0.00074 0.00555 0.000001000.00000 98 D41 -0.09767 0.11796 0.000001000.00000 99 D42 0.03660 -0.07160 0.000001000.00000 100 D43 0.08122 -0.12566 0.000001000.00000 101 D44 0.09438 -0.13873 0.000001000.00000 102 D45 -0.00404 -0.02633 0.000001000.00000 103 D46 0.13023 -0.21589 0.000001000.00000 104 D47 -0.04520 0.08041 0.000001000.00000 105 D48 -0.03204 0.06734 0.000001000.00000 106 D49 -0.13046 0.17974 0.000001000.00000 107 D50 0.00381 -0.00982 0.000001000.00000 108 D51 0.11600 -0.00218 0.000001000.00000 109 D52 0.18380 -0.06080 0.000001000.00000 110 D53 0.16619 -0.03962 0.000001000.00000 RFO step: Lambda0=6.532669000D-07 Lambda=-8.29941691D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463994 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001661 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58897 0.00014 0.00000 -0.00020 -0.00019 2.58877 R2 4.17800 -0.00017 0.00000 -0.00231 -0.00232 4.17568 R3 2.02340 0.00004 0.00000 0.00022 0.00024 2.02364 R4 2.03017 0.00000 0.00000 -0.00011 -0.00011 2.03006 R5 2.63480 -0.00018 0.00000 -0.00085 -0.00084 2.63396 R6 2.03050 -0.00001 0.00000 -0.00010 -0.00010 2.03040 R7 2.58929 0.00014 0.00000 0.00006 0.00006 2.58935 R8 2.03047 -0.00001 0.00000 -0.00004 -0.00004 2.03043 R9 4.16998 -0.00011 0.00000 0.00408 0.00408 4.17407 R10 2.02377 -0.00002 0.00000 0.00001 0.00000 2.02377 R11 2.03022 -0.00001 0.00000 -0.00017 -0.00017 2.03005 R12 2.60027 0.00016 0.00000 -0.00017 -0.00017 2.60009 R13 4.50903 -0.00009 0.00000 -0.00163 -0.00163 4.50740 R14 2.02361 0.00000 0.00000 -0.00008 -0.00008 2.02352 R15 2.02920 0.00000 0.00000 -0.00003 -0.00003 2.02917 R16 4.50894 -0.00006 0.00000 0.00082 0.00082 4.50976 R17 2.02346 0.00001 0.00000 0.00011 0.00011 2.02357 R18 2.02917 -0.00001 0.00000 -0.00016 -0.00016 2.02901 A1 1.77352 0.00002 0.00000 -0.00079 -0.00080 1.77272 A2 2.11028 -0.00004 0.00000 -0.00188 -0.00187 2.10841 A3 2.09290 0.00000 0.00000 0.00091 0.00090 2.09380 A4 1.49862 0.00004 0.00000 0.00150 0.00150 1.50012 A5 1.80517 -0.00001 0.00000 0.00001 0.00002 1.80519 A6 2.00061 0.00002 0.00000 0.00063 0.00063 2.00124 A7 2.12072 0.00003 0.00000 -0.00097 -0.00096 2.11976 A8 2.07516 -0.00002 0.00000 0.00067 0.00067 2.07583 A9 2.06398 -0.00001 0.00000 0.00033 0.00033 2.06431 A10 2.12040 -0.00002 0.00000 -0.00065 -0.00066 2.11974 A11 2.06426 -0.00001 0.00000 -0.00017 -0.00016 2.06410 A12 2.07505 0.00003 0.00000 0.00117 0.00118 2.07623 A13 1.77315 -0.00002 0.00000 0.00055 0.00054 1.77370 A14 2.10970 -0.00005 0.00000 -0.00106 -0.00107 2.10864 A15 2.09235 0.00004 0.00000 0.00148 0.00148 2.09383 A16 1.50243 0.00001 0.00000 -0.00283 -0.00283 1.49960 A17 1.80420 0.00003 0.00000 0.00071 0.00072 1.80492 A18 2.00079 0.00000 0.00000 0.00007 0.00007 2.00086 A19 1.90468 0.00005 0.00000 -0.00057 -0.00059 1.90409 A20 1.60644 -0.00006 0.00000 -0.00314 -0.00313 1.60331 A21 1.58757 -0.00002 0.00000 0.00143 0.00143 1.58900 A22 1.71800 0.00003 0.00000 0.00200 0.00198 1.71999 A23 2.09413 0.00000 0.00000 -0.00095 -0.00095 2.09318 A24 2.08883 0.00001 0.00000 0.00147 0.00147 2.09031 A25 2.05856 -0.00005 0.00000 -0.00346 -0.00345 2.05511 A26 1.30868 0.00000 0.00000 -0.00029 -0.00029 1.30839 A27 2.00950 0.00000 0.00000 0.00054 0.00054 2.01004 A28 1.90575 -0.00007 0.00000 -0.00060 -0.00062 1.90513 A29 1.59920 0.00005 0.00000 0.00185 0.00187 1.60107 A30 1.58975 0.00003 0.00000 -0.00149 -0.00149 1.58827 A31 1.72562 -0.00009 0.00000 -0.00557 -0.00558 1.72004 A32 2.09529 -0.00001 0.00000 -0.00157 -0.00157 2.09373 A33 2.08910 0.00000 0.00000 0.00151 0.00151 2.09062 A34 2.04949 0.00007 0.00000 0.00343 0.00341 2.05290 A35 1.30543 0.00003 0.00000 0.00342 0.00344 1.30888 A36 2.00979 0.00001 0.00000 0.00020 0.00019 2.00998 A37 2.78377 0.00003 0.00000 0.00319 0.00319 2.78695 A38 5.11682 0.00003 0.00000 -0.00223 -0.00223 5.11459 A39 1.17891 -0.00006 0.00000 -0.00152 -0.00152 1.17739 D1 1.02386 0.00003 0.00000 0.00251 0.00250 1.02636 D2 -1.88334 0.00003 0.00000 0.00231 0.00230 -1.88104 D3 -0.58420 -0.00002 0.00000 0.00164 0.00163 -0.58257 D4 2.79178 -0.00002 0.00000 0.00143 0.00144 2.79322 D5 2.99724 0.00003 0.00000 0.00239 0.00238 2.99962 D6 0.09004 0.00003 0.00000 0.00218 0.00218 0.09222 D7 -0.87323 -0.00002 0.00000 -0.01076 -0.01077 -0.88400 D8 1.26842 -0.00002 0.00000 -0.01183 -0.01183 1.25659 D9 -3.00411 -0.00001 0.00000 -0.01163 -0.01164 -3.01575 D10 1.23384 -0.00005 0.00000 -0.01242 -0.01242 1.22142 D11 -2.90769 -0.00006 0.00000 -0.01349 -0.01348 -2.92117 D12 -0.89704 -0.00005 0.00000 -0.01329 -0.01329 -0.91032 D13 -3.05360 -0.00003 0.00000 -0.01143 -0.01143 -3.06504 D14 -0.91195 -0.00003 0.00000 -0.01250 -0.01249 -0.92444 D15 1.09870 -0.00002 0.00000 -0.01230 -0.01230 1.08640 D16 1.76399 0.00004 0.00000 -0.00011 -0.00012 1.76386 D17 -1.79568 -0.00001 0.00000 -0.00072 -0.00072 -1.79640 D18 -0.00196 0.00003 0.00000 0.00223 0.00223 0.00027 D19 -2.90984 0.00003 0.00000 0.00031 0.00032 -2.90952 D20 2.90669 0.00002 0.00000 0.00247 0.00247 2.90916 D21 -0.00119 0.00002 0.00000 0.00056 0.00056 -0.00062 D22 -1.02674 0.00000 0.00000 -0.00038 -0.00037 -1.02712 D23 0.58549 -0.00001 0.00000 -0.00365 -0.00365 0.58184 D24 -2.99840 -0.00003 0.00000 -0.00235 -0.00234 -3.00074 D25 1.87972 0.00000 0.00000 0.00137 0.00137 1.88110 D26 -2.79123 -0.00001 0.00000 -0.00190 -0.00190 -2.79313 D27 -0.09193 -0.00004 0.00000 -0.00060 -0.00060 -0.09253 D28 0.88966 -0.00002 0.00000 -0.00797 -0.00798 0.88168 D29 -1.25359 0.00000 0.00000 -0.00542 -0.00542 -1.25901 D30 3.01907 0.00000 0.00000 -0.00591 -0.00592 3.01315 D31 -1.21756 0.00003 0.00000 -0.00635 -0.00635 -1.22391 D32 2.92238 0.00005 0.00000 -0.00379 -0.00380 2.91858 D33 0.91185 0.00005 0.00000 -0.00429 -0.00429 0.90756 D34 3.06886 0.00003 0.00000 -0.00580 -0.00580 3.06306 D35 0.92561 0.00004 0.00000 -0.00324 -0.00324 0.92237 D36 -1.08492 0.00004 0.00000 -0.00374 -0.00374 -1.08866 D37 -0.00913 0.00003 0.00000 0.01047 0.01048 0.00134 D38 -1.81830 0.00002 0.00000 0.00934 0.00933 -1.80897 D39 1.78514 0.00002 0.00000 0.00895 0.00894 1.79408 D40 -0.00603 0.00003 0.00000 0.00670 0.00669 0.00066 D41 -2.25696 0.00002 0.00000 0.00802 0.00802 -2.24894 D42 1.34648 0.00002 0.00000 0.00763 0.00763 1.35411 D43 1.80784 -0.00002 0.00000 0.00565 0.00566 1.81350 D44 2.24960 -0.00002 0.00000 0.00320 0.00318 2.25278 D45 -0.00133 -0.00003 0.00000 0.00451 0.00451 0.00318 D46 -2.68108 -0.00003 0.00000 0.00413 0.00412 -2.67696 D47 -1.79983 0.00001 0.00000 0.00835 0.00836 -1.79147 D48 -1.35808 0.00002 0.00000 0.00590 0.00589 -1.35219 D49 2.67418 0.00000 0.00000 0.00722 0.00722 2.68140 D50 -0.00557 0.00000 0.00000 0.00683 0.00683 0.00126 D51 -2.01696 -0.00002 0.00000 -0.01048 -0.01047 -2.02743 D52 0.26408 -0.00006 0.00000 -0.01484 -0.01486 0.24922 D53 2.19798 -0.00004 0.00000 -0.01339 -0.01338 2.18460 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.020651 0.001800 NO RMS Displacement 0.004643 0.001200 NO Predicted change in Energy=-3.843189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570382 1.071756 -0.429909 2 6 0 -1.586505 0.189755 -0.687289 3 6 0 -2.112174 -0.626195 0.313043 4 6 0 -1.635314 -0.580866 1.596811 5 6 0 0.494535 -1.084517 1.298530 6 6 0 1.013133 -0.280157 0.310001 7 1 0 -1.280151 0.337470 2.018025 8 1 0 -1.964423 -1.306425 2.317422 9 1 0 -2.746432 -1.443257 0.022217 10 1 0 -1.836390 -0.031784 -1.708512 11 1 0 -0.494067 1.558042 0.521117 12 1 0 -0.094764 1.593509 -1.239602 13 1 0 1.177880 -0.676992 -0.670843 14 1 0 0.259056 -2.107337 1.086374 15 1 0 0.709846 -0.869632 2.328331 16 1 0 1.631241 0.557341 0.573402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369919 0.000000 3 C 2.410838 1.393832 0.000000 4 C 2.823621 2.411090 1.370223 0.000000 5 C 2.961599 3.146105 2.824212 2.208821 0.000000 6 C 2.209674 2.823743 3.144407 2.959827 1.375910 7 H 2.652420 2.726609 2.127881 1.070935 2.385211 8 H 3.891906 3.377820 2.121811 1.074258 2.670928 9 H 3.356323 2.124984 1.074455 2.111314 3.501647 10 H 2.110783 1.074439 2.125104 3.356648 3.947627 11 H 1.070864 2.127411 2.726253 2.652261 2.926572 12 H 1.074263 2.121524 3.377534 3.891843 3.736471 13 H 2.484470 2.897127 3.434394 3.614631 2.124022 14 H 3.618524 3.439274 2.900785 2.485819 1.070803 15 H 3.607750 3.935669 3.476268 2.473516 1.073789 16 H 2.473540 3.475393 3.934679 3.607390 2.124527 6 7 8 9 10 6 C 0.000000 7 H 2.925400 0.000000 8 H 3.734810 1.805619 0.000000 9 H 3.945878 3.050281 2.428626 0.000000 10 H 3.500838 3.785873 4.224838 2.411609 0.000000 11 H 2.386462 2.085295 3.686981 3.785478 3.049693 12 H 2.671953 3.687128 4.955569 4.224391 2.427903 13 H 1.070829 3.781675 4.381779 4.058043 3.252517 14 H 2.123669 3.035492 2.664732 3.256745 4.063275 15 H 2.124410 2.348079 2.709727 4.194408 4.845762 16 H 1.073705 3.257528 4.409539 4.844607 4.192692 11 12 13 14 15 11 H 0.000000 12 H 1.805778 0.000000 13 H 3.035054 2.664260 0.000000 14 H 3.784403 4.385386 2.444982 0.000000 15 H 3.257150 4.409603 3.041580 1.810409 0.000000 16 H 2.349696 2.709192 1.810321 3.040813 2.442334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432784 -1.410611 0.494392 2 6 0 1.296098 -0.692978 -0.290699 3 6 0 1.291233 0.700845 -0.291075 4 6 0 0.422933 1.412993 0.494044 5 6 0 -1.532260 0.683485 -0.229783 6 6 0 -1.527011 -0.692415 -0.230905 7 1 0 0.120169 1.042951 1.452326 8 1 0 0.348487 2.478744 0.381520 9 1 0 1.825602 1.211295 -1.071039 10 1 0 1.833464 -1.200302 -1.070623 11 1 0 0.127862 -1.042330 1.452589 12 1 0 0.365093 -2.476797 0.381673 13 1 0 -1.417912 -1.226048 -1.152864 14 1 0 -1.430141 1.218903 -1.151477 15 1 0 -2.041873 1.213996 0.552442 16 1 0 -2.033412 -1.228322 0.549610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4476896 3.6240279 2.3554258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5780965991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 -0.000027 0.000752 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207510 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278202 0.000087078 0.000073058 2 6 0.000007133 0.000072956 -0.000270884 3 6 -0.000226528 -0.000127081 0.000312062 4 6 0.000120440 -0.000092083 0.000022016 5 6 -0.000147104 -0.000003970 0.000038565 6 6 -0.000058610 0.000198723 -0.000225187 7 1 -0.000065356 -0.000096820 -0.000042791 8 1 -0.000025695 -0.000022270 0.000004166 9 1 0.000023355 -0.000054433 0.000093054 10 1 0.000029279 0.000014258 -0.000038736 11 1 0.000047441 -0.000007686 -0.000064119 12 1 0.000003635 0.000028478 -0.000005293 13 1 0.000083422 -0.000024278 0.000050684 14 1 -0.000120591 0.000000076 0.000046224 15 1 0.000044741 -0.000006040 -0.000028391 16 1 0.000006236 0.000033092 0.000035573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312062 RMS 0.000106542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490199 RMS 0.000067409 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01930 0.00204 0.01403 0.01967 0.02301 Eigenvalues --- 0.02360 0.03203 0.03893 0.04879 0.05149 Eigenvalues --- 0.05289 0.05643 0.06264 0.07039 0.07398 Eigenvalues --- 0.07694 0.08047 0.08621 0.08702 0.09718 Eigenvalues --- 0.10369 0.10744 0.11741 0.14685 0.15461 Eigenvalues --- 0.15684 0.16899 0.18816 0.33477 0.36998 Eigenvalues --- 0.37000 0.37001 0.37002 0.37228 0.37230 Eigenvalues --- 0.37230 0.37232 0.41110 0.49969 0.52420 Eigenvalues --- 0.58797 0.609671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D26 D23 D46 1 0.41323 0.37259 -0.26506 -0.23323 -0.21025 A39 A37 A4 D4 D3 1 0.20015 0.19605 -0.19482 0.19460 0.17873 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01906 -0.07304 -0.00010 -0.01930 2 R2 -0.12023 0.41323 0.00001 0.00204 3 R3 0.01228 0.01060 0.00004 0.01403 4 R4 0.00022 -0.00139 0.00000 0.01967 5 R5 -0.03604 0.07850 -0.00002 0.02301 6 R6 0.00022 -0.00004 -0.00006 0.02360 7 R7 -0.00539 -0.08629 -0.00003 0.03203 8 R8 0.00023 0.00081 -0.00003 0.03893 9 R9 -0.15909 0.37259 0.00001 0.04879 10 R10 0.01866 0.01041 -0.00004 0.05149 11 R11 0.00022 -0.00372 0.00002 0.05289 12 R12 0.03230 -0.08164 0.00003 0.05643 13 R13 0.24654 0.03147 -0.00001 0.06264 14 R14 -0.00079 -0.00257 -0.00002 0.07039 15 R15 -0.00064 -0.00210 -0.00001 0.07398 16 R16 0.26429 0.00946 0.00007 0.07694 17 R17 -0.00079 -0.00183 -0.00001 0.08047 18 R18 -0.00064 -0.00266 -0.00001 0.08621 19 A1 -0.07528 0.02783 -0.00001 0.08702 20 A2 0.09170 -0.00021 -0.00002 0.09718 21 A3 -0.05932 0.02889 -0.00011 0.10369 22 A4 0.19641 -0.19482 0.00000 0.10744 23 A5 0.00811 0.02433 0.00001 0.11741 24 A6 -0.07733 0.02636 -0.00006 0.14685 25 A7 0.03839 0.01408 -0.00010 0.15461 26 A8 -0.01894 0.00607 0.00011 0.15684 27 A9 -0.01827 -0.02273 0.00017 0.16899 28 A10 0.01251 0.00230 -0.00011 0.18816 29 A11 -0.00599 -0.01862 0.00049 0.33477 30 A12 -0.00708 0.01041 -0.00003 0.36998 31 A13 -0.04888 0.01103 -0.00001 0.37000 32 A14 0.07926 -0.01969 0.00003 0.37001 33 A15 -0.04881 0.04607 -0.00004 0.37002 34 A16 0.20416 -0.16351 0.00003 0.37228 35 A17 -0.04222 -0.00741 -0.00002 0.37230 36 A18 -0.06979 0.03578 0.00002 0.37230 37 A19 0.00741 -0.00792 -0.00001 0.37232 38 A20 0.06678 -0.08961 -0.00020 0.41110 39 A21 0.04210 -0.07473 0.00010 0.49969 40 A22 0.05662 -0.03038 0.00031 0.52420 41 A23 -0.00673 0.01099 0.00004 0.58797 42 A24 -0.03472 0.03866 -0.00006 0.60967 43 A25 0.03676 -0.08510 0.000001000.00000 44 A26 0.00234 -0.03874 0.000001000.00000 45 A27 -0.00947 0.02664 0.000001000.00000 46 A28 0.02878 -0.02865 0.000001000.00000 47 A29 0.05916 -0.07271 0.000001000.00000 48 A30 0.03455 -0.06032 0.000001000.00000 49 A31 0.09295 -0.02387 0.000001000.00000 50 A32 -0.01742 0.01583 0.000001000.00000 51 A33 -0.02767 0.02644 0.000001000.00000 52 A34 0.02247 -0.07497 0.000001000.00000 53 A35 -0.01302 -0.05409 0.000001000.00000 54 A36 -0.00883 0.03005 0.000001000.00000 55 A37 -0.27866 0.19605 0.000001000.00000 56 A38 0.15428 -0.15450 0.000001000.00000 57 A39 -0.17707 0.20015 0.000001000.00000 58 D1 0.00402 -0.03561 0.000001000.00000 59 D2 0.00084 -0.01974 0.000001000.00000 60 D3 -0.20434 0.17873 0.000001000.00000 61 D4 -0.20752 0.19460 0.000001000.00000 62 D5 -0.06737 0.02808 0.000001000.00000 63 D6 -0.07055 0.04395 0.000001000.00000 64 D7 0.01607 0.03658 0.000001000.00000 65 D8 0.03008 0.01501 0.000001000.00000 66 D9 0.02467 0.04014 0.000001000.00000 67 D10 0.14531 -0.00074 0.000001000.00000 68 D11 0.15932 -0.02230 0.000001000.00000 69 D12 0.15390 0.00282 0.000001000.00000 70 D13 0.11121 -0.01771 0.000001000.00000 71 D14 0.12522 -0.03927 0.000001000.00000 72 D15 0.11981 -0.01415 0.000001000.00000 73 D16 0.03296 -0.08324 0.000001000.00000 74 D17 -0.09573 0.06096 0.000001000.00000 75 D18 -0.00522 0.05268 0.000001000.00000 76 D19 -0.00144 0.08057 0.000001000.00000 77 D20 -0.00221 0.04061 0.000001000.00000 78 D21 0.00157 0.06850 0.000001000.00000 79 D22 -0.02130 -0.04137 0.000001000.00000 80 D23 0.20952 -0.23323 0.000001000.00000 81 D24 0.08914 -0.06164 0.000001000.00000 82 D25 -0.02494 -0.07321 0.000001000.00000 83 D26 0.20587 -0.26506 0.000001000.00000 84 D27 0.08550 -0.09347 0.000001000.00000 85 D28 0.01211 0.01316 0.000001000.00000 86 D29 -0.01134 0.04196 0.000001000.00000 87 D30 -0.00610 0.02180 0.000001000.00000 88 D31 -0.10716 0.06504 0.000001000.00000 89 D32 -0.13060 0.09384 0.000001000.00000 90 D33 -0.12536 0.07368 0.000001000.00000 91 D34 -0.08098 0.06598 0.000001000.00000 92 D35 -0.10442 0.09478 0.000001000.00000 93 D36 -0.09919 0.07462 0.000001000.00000 94 D37 -0.00418 -0.01609 0.000001000.00000 95 D38 -0.08940 0.08686 0.000001000.00000 96 D39 0.04473 -0.09772 0.000001000.00000 97 D40 0.00143 -0.00334 0.000001000.00000 98 D41 -0.09709 0.10643 0.000001000.00000 99 D42 0.03704 -0.07815 0.000001000.00000 100 D43 0.08143 -0.12862 0.000001000.00000 101 D44 0.09472 -0.13544 0.000001000.00000 102 D45 -0.00379 -0.02567 0.000001000.00000 103 D46 0.13034 -0.21025 0.000001000.00000 104 D47 -0.04490 0.06384 0.000001000.00000 105 D48 -0.03161 0.05703 0.000001000.00000 106 D49 -0.13012 0.16680 0.000001000.00000 107 D50 0.00401 -0.01779 0.000001000.00000 108 D51 0.11586 0.01240 0.000001000.00000 109 D52 0.18351 -0.03475 0.000001000.00000 110 D53 0.16559 -0.01896 0.000001000.00000 RFO step: Lambda0=4.844258359D-07 Lambda=-2.12848218D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082484 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58877 0.00025 0.00000 0.00009 0.00009 2.58887 R2 4.17568 -0.00010 0.00000 0.00173 0.00173 4.17741 R3 2.02364 -0.00005 0.00000 -0.00010 -0.00010 2.02354 R4 2.03006 0.00002 0.00000 0.00004 0.00004 2.03011 R5 2.63396 0.00049 0.00000 0.00175 0.00175 2.63571 R6 2.03040 0.00003 0.00000 0.00007 0.00007 2.03047 R7 2.58935 -0.00007 0.00000 -0.00058 -0.00058 2.58876 R8 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R9 4.17407 -0.00005 0.00000 0.00108 0.00108 4.17514 R10 2.02377 -0.00007 0.00000 -0.00015 -0.00015 2.02363 R11 2.03005 0.00003 0.00000 0.00006 0.00006 2.03011 R12 2.60009 0.00021 0.00000 -0.00008 -0.00008 2.60001 R13 4.50740 -0.00004 0.00000 -0.00057 -0.00057 4.50682 R14 2.02352 0.00002 0.00000 0.00004 0.00004 2.02356 R15 2.02917 -0.00002 0.00000 -0.00005 -0.00005 2.02912 R16 4.50976 -0.00005 0.00000 -0.00111 -0.00111 4.50865 R17 2.02357 -0.00002 0.00000 -0.00008 -0.00008 2.02349 R18 2.02901 0.00004 0.00000 0.00010 0.00010 2.02911 A1 1.77272 -0.00006 0.00000 0.00014 0.00014 1.77286 A2 2.10841 -0.00001 0.00000 0.00018 0.00018 2.10858 A3 2.09380 0.00004 0.00000 0.00030 0.00030 2.09410 A4 1.50012 0.00003 0.00000 -0.00140 -0.00140 1.49872 A5 1.80519 0.00002 0.00000 0.00021 0.00021 1.80540 A6 2.00124 -0.00002 0.00000 -0.00007 -0.00007 2.00116 A7 2.11976 0.00000 0.00000 0.00048 0.00048 2.12024 A8 2.07583 -0.00005 0.00000 -0.00042 -0.00042 2.07540 A9 2.06431 0.00004 0.00000 -0.00009 -0.00009 2.06422 A10 2.11974 0.00001 0.00000 0.00020 0.00020 2.11994 A11 2.06410 0.00009 0.00000 0.00031 0.00030 2.06440 A12 2.07623 -0.00011 0.00000 -0.00088 -0.00088 2.07535 A13 1.77370 -0.00005 0.00000 -0.00002 -0.00002 1.77368 A14 2.10864 -0.00001 0.00000 -0.00024 -0.00024 2.10839 A15 2.09383 0.00000 0.00000 0.00014 0.00014 2.09398 A16 1.49960 0.00002 0.00000 -0.00079 -0.00079 1.49881 A17 1.80492 0.00005 0.00000 0.00017 0.00017 1.80508 A18 2.00086 0.00000 0.00000 0.00035 0.00035 2.00121 A19 1.90409 0.00012 0.00000 0.00055 0.00055 1.90464 A20 1.60331 -0.00009 0.00000 -0.00074 -0.00074 1.60257 A21 1.58900 -0.00002 0.00000 -0.00042 -0.00042 1.58859 A22 1.71999 0.00010 0.00000 0.00003 0.00003 1.72002 A23 2.09318 0.00004 0.00000 0.00044 0.00044 2.09362 A24 2.09031 -0.00004 0.00000 -0.00024 -0.00024 2.09006 A25 2.05511 -0.00010 0.00000 -0.00064 -0.00064 2.05447 A26 1.30839 -0.00001 0.00000 -0.00007 -0.00007 1.30832 A27 2.01004 0.00000 0.00000 0.00004 0.00004 2.01009 A28 1.90513 0.00000 0.00000 0.00000 -0.00001 1.90512 A29 1.60107 0.00004 0.00000 -0.00049 -0.00049 1.60058 A30 1.58827 0.00000 0.00000 0.00002 0.00002 1.58829 A31 1.72004 0.00001 0.00000 0.00072 0.00072 1.72077 A32 2.09373 -0.00002 0.00000 0.00013 0.00013 2.09386 A33 2.09062 0.00001 0.00000 -0.00005 -0.00005 2.09057 A34 2.05290 0.00003 0.00000 -0.00064 -0.00064 2.05226 A35 1.30888 -0.00001 0.00000 -0.00071 -0.00071 1.30817 A36 2.00998 0.00001 0.00000 0.00013 0.00013 2.01011 A37 2.78695 0.00002 0.00000 0.00065 0.00065 2.78760 A38 5.11459 0.00004 0.00000 -0.00066 -0.00066 5.11393 A39 1.17739 -0.00003 0.00000 0.00135 0.00135 1.17874 D1 1.02636 -0.00001 0.00000 -0.00052 -0.00052 1.02584 D2 -1.88104 0.00001 0.00000 -0.00036 -0.00036 -1.88139 D3 -0.58257 -0.00001 0.00000 0.00102 0.00102 -0.58155 D4 2.79322 0.00001 0.00000 0.00118 0.00118 2.79440 D5 2.99962 -0.00001 0.00000 -0.00002 -0.00002 2.99960 D6 0.09222 0.00000 0.00000 0.00014 0.00014 0.09236 D7 -0.88400 0.00003 0.00000 0.00195 0.00195 -0.88205 D8 1.25659 0.00002 0.00000 0.00188 0.00188 1.25847 D9 -3.01575 0.00003 0.00000 0.00200 0.00200 -3.01375 D10 1.22142 0.00002 0.00000 0.00186 0.00186 1.22329 D11 -2.92117 0.00001 0.00000 0.00179 0.00179 -2.91938 D12 -0.91032 0.00002 0.00000 0.00191 0.00191 -0.90841 D13 -3.06504 0.00001 0.00000 0.00148 0.00148 -3.06356 D14 -0.92444 0.00000 0.00000 0.00140 0.00140 -0.92304 D15 1.08640 0.00000 0.00000 0.00152 0.00152 1.08793 D16 1.76386 -0.00005 0.00000 -0.00066 -0.00066 1.76320 D17 -1.79640 -0.00003 0.00000 0.00041 0.00041 -1.79600 D18 0.00027 0.00000 0.00000 -0.00051 -0.00051 -0.00025 D19 -2.90952 0.00006 0.00000 0.00144 0.00144 -2.90808 D20 2.90916 -0.00003 0.00000 -0.00072 -0.00072 2.90844 D21 -0.00062 0.00003 0.00000 0.00123 0.00123 0.00061 D22 -1.02712 0.00006 0.00000 0.00072 0.00072 -1.02639 D23 0.58184 0.00005 0.00000 -0.00028 -0.00028 0.58155 D24 -3.00074 0.00003 0.00000 0.00046 0.00046 -3.00028 D25 1.88110 0.00002 0.00000 -0.00109 -0.00109 1.88001 D26 -2.79313 0.00001 0.00000 -0.00209 -0.00209 -2.79523 D27 -0.09253 -0.00001 0.00000 -0.00135 -0.00135 -0.09387 D28 0.88168 0.00002 0.00000 0.00076 0.00076 0.88244 D29 -1.25901 -0.00001 0.00000 0.00045 0.00045 -1.25856 D30 3.01315 -0.00001 0.00000 0.00045 0.00045 3.01361 D31 -1.22391 0.00003 0.00000 0.00116 0.00116 -1.22275 D32 2.91858 -0.00001 0.00000 0.00085 0.00085 2.91944 D33 0.90756 0.00000 0.00000 0.00086 0.00086 0.90842 D34 3.06306 0.00002 0.00000 0.00098 0.00098 3.06404 D35 0.92237 -0.00002 0.00000 0.00067 0.00067 0.92304 D36 -1.08866 -0.00001 0.00000 0.00067 0.00067 -1.08798 D37 0.00134 0.00001 0.00000 -0.00141 -0.00141 -0.00007 D38 -1.80897 -0.00002 0.00000 -0.00085 -0.00085 -1.80983 D39 1.79408 0.00001 0.00000 -0.00141 -0.00141 1.79266 D40 0.00066 0.00002 0.00000 -0.00080 -0.00080 -0.00014 D41 -2.24894 -0.00001 0.00000 -0.00066 -0.00066 -2.24959 D42 1.35411 0.00002 0.00000 -0.00122 -0.00122 1.35289 D43 1.81350 0.00000 0.00000 -0.00174 -0.00174 1.81175 D44 2.25278 0.00000 0.00000 -0.00133 -0.00133 2.25145 D45 0.00318 -0.00003 0.00000 -0.00118 -0.00118 0.00200 D46 -2.67696 -0.00001 0.00000 -0.00175 -0.00175 -2.67870 D47 -1.79147 -0.00002 0.00000 -0.00114 -0.00114 -1.79261 D48 -1.35219 -0.00002 0.00000 -0.00073 -0.00073 -1.35291 D49 2.68140 -0.00005 0.00000 -0.00058 -0.00058 2.68082 D50 0.00126 -0.00002 0.00000 -0.00114 -0.00114 0.00012 D51 -2.02743 0.00002 0.00000 0.00161 0.00161 -2.02583 D52 0.24922 0.00002 0.00000 0.00196 0.00195 0.25118 D53 2.18460 0.00002 0.00000 0.00184 0.00184 2.18644 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002914 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-8.221382D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570360 1.072093 -0.430950 2 6 0 -1.586763 0.190064 -0.687395 3 6 0 -2.112916 -0.626027 0.313855 4 6 0 -1.635830 -0.581114 1.597223 5 6 0 0.494484 -1.084800 1.298110 6 6 0 1.013723 -0.279816 0.310484 7 1 0 -1.279788 0.336958 2.018074 8 1 0 -1.964853 -1.306711 2.317882 9 1 0 -2.746362 -1.443900 0.023515 10 1 0 -1.836691 -0.031877 -1.708560 11 1 0 -0.492889 1.558289 0.519969 12 1 0 -0.094789 1.593442 -1.240962 13 1 0 1.179317 -0.675912 -0.670470 14 1 0 0.258133 -2.107307 1.085321 15 1 0 0.709554 -0.870609 2.328078 16 1 0 1.631120 0.557939 0.574944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369969 0.000000 3 C 2.412017 1.394755 0.000000 4 C 2.825208 2.411763 1.369914 0.000000 5 C 2.962385 3.146283 2.824494 2.209390 0.000000 6 C 2.210588 2.824726 3.145751 2.960846 1.375868 7 H 2.653569 2.726788 2.127394 1.070858 2.384907 8 H 3.893507 3.378606 2.121645 1.074289 2.671613 9 H 3.357342 2.126006 1.074461 2.110507 3.500947 10 H 2.110600 1.074477 2.125906 3.357113 3.947542 11 H 1.070810 2.127517 2.727308 2.654022 2.926829 12 H 1.074286 2.121766 3.378807 3.893429 3.737259 13 H 2.484806 2.898517 3.436595 3.616140 2.124027 14 H 3.618572 3.438615 2.900211 2.485640 1.070823 15 H 3.608948 3.935883 3.476098 2.473617 1.073763 16 H 2.474407 3.476148 3.935448 3.607694 2.124501 6 7 8 9 10 6 C 0.000000 7 H 2.925144 0.000000 8 H 3.735783 1.805781 0.000000 9 H 3.946604 3.049682 2.427694 0.000000 10 H 3.501839 3.786024 4.225383 2.412757 0.000000 11 H 2.385874 2.086906 3.688820 3.786522 3.049717 12 H 2.672991 3.688399 4.957156 4.225540 2.427866 13 H 1.070786 3.781715 4.383373 4.059850 3.254031 14 H 2.123914 3.034742 2.664925 3.254924 4.062200 15 H 2.124204 2.347723 2.709749 4.193212 4.845749 16 H 1.073756 3.256508 4.409737 4.844975 4.193804 11 12 13 14 15 11 H 0.000000 12 H 1.805712 0.000000 13 H 3.033986 2.664353 0.000000 14 H 3.784210 4.385395 2.445460 0.000000 15 H 3.258016 4.410959 3.041360 1.810427 0.000000 16 H 2.348433 2.710820 1.810406 3.041236 2.442031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431555 -1.412081 0.493830 2 6 0 1.295536 -0.694561 -0.290718 3 6 0 1.292321 0.700191 -0.290525 4 6 0 0.424722 1.413119 0.494120 5 6 0 -1.531487 0.685065 -0.230165 6 6 0 -1.528543 -0.690800 -0.230375 7 1 0 0.120887 1.042911 1.451913 8 1 0 0.351341 2.478983 0.381663 9 1 0 1.826130 1.210613 -1.070899 10 1 0 1.832226 -1.202136 -1.070994 11 1 0 0.126069 -1.043988 1.451859 12 1 0 0.362755 -2.478160 0.380539 13 1 0 -1.420716 -1.225327 -1.151915 14 1 0 -1.427772 1.220122 -1.151913 15 1 0 -2.040413 1.216707 0.551703 16 1 0 -2.035131 -1.225318 0.551042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450000 3.6231289 2.3539750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5390440326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000018 0.000544 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208299 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160935 -0.000018208 0.000075198 2 6 0.000014166 -0.000025094 0.000060829 3 6 0.000128558 0.000032588 -0.000072194 4 6 -0.000084894 0.000125323 0.000031064 5 6 0.000228159 0.000058384 -0.000134421 6 6 0.000021640 -0.000129952 0.000043643 7 1 -0.000037858 -0.000065154 0.000019493 8 1 0.000013604 -0.000006682 -0.000012443 9 1 -0.000030287 0.000030830 -0.000029982 10 1 0.000001768 -0.000017427 0.000005512 11 1 0.000024080 -0.000001677 -0.000023982 12 1 -0.000012294 -0.000020996 -0.000008393 13 1 0.000038602 -0.000007248 0.000007042 14 1 -0.000094944 0.000030802 0.000018364 15 1 -0.000012701 0.000002302 0.000003970 16 1 -0.000036663 0.000012207 0.000016300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228159 RMS 0.000064726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153129 RMS 0.000027527 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03039 0.00081 0.01229 0.01908 0.02283 Eigenvalues --- 0.02485 0.03487 0.03864 0.04896 0.05094 Eigenvalues --- 0.05323 0.05643 0.06253 0.07056 0.07396 Eigenvalues --- 0.07736 0.08046 0.08623 0.08718 0.09667 Eigenvalues --- 0.10290 0.10744 0.11740 0.14733 0.15489 Eigenvalues --- 0.15790 0.16728 0.18783 0.33919 0.36998 Eigenvalues --- 0.37000 0.37001 0.37006 0.37228 0.37230 Eigenvalues --- 0.37231 0.37233 0.41145 0.49949 0.52589 Eigenvalues --- 0.58832 0.609561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D26 D46 D23 1 0.41332 0.37124 -0.25071 -0.23841 -0.21916 A39 A4 D4 D3 A38 1 0.21099 -0.20642 0.19627 0.19161 -0.16788 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01909 -0.08583 0.00009 -0.03039 2 R2 -0.12023 0.41332 0.00001 0.00081 3 R3 0.01231 0.00525 -0.00002 0.01229 4 R4 0.00022 -0.00260 -0.00001 0.01908 5 R5 -0.03598 0.04318 -0.00001 0.02283 6 R6 0.00023 -0.00025 0.00001 0.02485 7 R7 -0.00542 -0.08359 0.00005 0.03487 8 R8 0.00023 0.00142 -0.00002 0.03864 9 R9 -0.15901 0.37124 -0.00002 0.04896 10 R10 0.01859 0.00195 -0.00001 0.05094 11 R11 0.00022 -0.00443 -0.00003 0.05323 12 R12 0.03227 -0.09607 0.00000 0.05643 13 R13 0.24667 0.01946 -0.00001 0.06253 14 R14 -0.00079 -0.00465 0.00002 0.07056 15 R15 -0.00064 -0.00118 -0.00002 0.07396 16 R16 0.26439 -0.01441 -0.00002 0.07736 17 R17 -0.00079 -0.00166 -0.00002 0.08046 18 R18 -0.00064 -0.00345 0.00001 0.08623 19 A1 -0.07528 0.03362 -0.00006 0.08718 20 A2 0.09183 0.02305 0.00002 0.09667 21 A3 -0.05930 0.01248 -0.00002 0.10290 22 A4 0.19636 -0.20642 0.00001 0.10744 23 A5 0.00816 0.01844 0.00004 0.11740 24 A6 -0.07732 0.02550 0.00003 0.14733 25 A7 0.03844 0.01578 0.00002 0.15489 26 A8 -0.01897 0.00905 -0.00006 0.15790 27 A9 -0.01829 -0.02509 0.00004 0.16728 28 A10 0.01249 0.01237 0.00000 0.18783 29 A11 -0.00597 -0.03425 -0.00014 0.33919 30 A12 -0.00709 0.01641 0.00000 0.36998 31 A13 -0.04888 0.00705 0.00000 0.37000 32 A14 0.07928 0.00011 0.00000 0.37001 33 A15 -0.04878 0.03427 -0.00001 0.37006 34 A16 0.20415 -0.16750 0.00000 0.37228 35 A17 -0.04218 -0.00962 0.00000 0.37230 36 A18 -0.06978 0.03318 0.00000 0.37231 37 A19 0.00741 -0.00167 -0.00001 0.37233 38 A20 0.06673 -0.10042 0.00004 0.41145 39 A21 0.04211 -0.07304 0.00001 0.49949 40 A22 0.05658 -0.01982 -0.00014 0.52589 41 A23 -0.00673 0.02673 -0.00010 0.58832 42 A24 -0.03470 0.03033 -0.00006 0.60956 43 A25 0.03682 -0.09964 0.000001000.00000 44 A26 0.00230 -0.04314 0.000001000.00000 45 A27 -0.00941 0.01957 0.000001000.00000 46 A28 0.02880 -0.03491 0.000001000.00000 47 A29 0.05912 -0.06591 0.000001000.00000 48 A30 0.03455 -0.05227 0.000001000.00000 49 A31 0.09297 -0.01170 0.000001000.00000 50 A32 -0.01740 0.03023 0.000001000.00000 51 A33 -0.02765 0.01131 0.000001000.00000 52 A34 0.02241 -0.07437 0.000001000.00000 53 A35 -0.01301 -0.06889 0.000001000.00000 54 A36 -0.00880 0.02692 0.000001000.00000 55 A37 -0.27865 0.15792 0.000001000.00000 56 A38 0.15436 -0.16788 0.000001000.00000 57 A39 -0.17715 0.21099 0.000001000.00000 58 D1 0.00404 -0.02772 0.000001000.00000 59 D2 0.00088 -0.02306 0.000001000.00000 60 D3 -0.20424 0.19161 0.000001000.00000 61 D4 -0.20739 0.19627 0.000001000.00000 62 D5 -0.06738 0.02512 0.000001000.00000 63 D6 -0.07053 0.02978 0.000001000.00000 64 D7 0.01606 0.06002 0.000001000.00000 65 D8 0.03004 0.05551 0.000001000.00000 66 D9 0.02463 0.07810 0.000001000.00000 67 D10 0.14540 0.04449 0.000001000.00000 68 D11 0.15939 0.03998 0.000001000.00000 69 D12 0.15398 0.06258 0.000001000.00000 70 D13 0.11121 0.02384 0.000001000.00000 71 D14 0.12519 0.01933 0.000001000.00000 72 D15 0.11978 0.04193 0.000001000.00000 73 D16 0.03276 -0.08238 0.000001000.00000 74 D17 -0.09581 0.07271 0.000001000.00000 75 D18 -0.00521 0.03221 0.000001000.00000 76 D19 -0.00137 0.05702 0.000001000.00000 77 D20 -0.00222 0.03197 0.000001000.00000 78 D21 0.00161 0.05678 0.000001000.00000 79 D22 -0.02130 -0.02473 0.000001000.00000 80 D23 0.20944 -0.21916 0.000001000.00000 81 D24 0.08912 -0.03387 0.000001000.00000 82 D25 -0.02499 -0.05628 0.000001000.00000 83 D26 0.20575 -0.25071 0.000001000.00000 84 D27 0.08543 -0.06542 0.000001000.00000 85 D28 0.01210 0.02144 0.000001000.00000 86 D29 -0.01135 0.03616 0.000001000.00000 87 D30 -0.00607 0.02323 0.000001000.00000 88 D31 -0.10713 0.05396 0.000001000.00000 89 D32 -0.13058 0.06868 0.000001000.00000 90 D33 -0.12530 0.05574 0.000001000.00000 91 D34 -0.08096 0.05853 0.000001000.00000 92 D35 -0.10441 0.07325 0.000001000.00000 93 D36 -0.09913 0.06031 0.000001000.00000 94 D37 -0.00422 -0.04126 0.000001000.00000 95 D38 -0.08941 0.05022 0.000001000.00000 96 D39 0.04471 -0.12434 0.000001000.00000 97 D40 0.00132 -0.02093 0.000001000.00000 98 D41 -0.09720 0.06809 0.000001000.00000 99 D42 0.03692 -0.10647 0.000001000.00000 100 D43 0.08135 -0.15533 0.000001000.00000 101 D44 0.09468 -0.15287 0.000001000.00000 102 D45 -0.00383 -0.06385 0.000001000.00000 103 D46 0.13029 -0.23841 0.000001000.00000 104 D47 -0.04495 0.03643 0.000001000.00000 105 D48 -0.03162 0.03889 0.000001000.00000 106 D49 -0.13014 0.12791 0.000001000.00000 107 D50 0.00399 -0.04665 0.000001000.00000 108 D51 0.11591 0.05411 0.000001000.00000 109 D52 0.18357 0.03594 0.000001000.00000 110 D53 0.16569 0.04152 0.000001000.00000 RFO step: Lambda0=2.628307961D-07 Lambda=-6.11608553D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118721 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58887 -0.00009 0.00000 0.00012 0.00012 2.58899 R2 4.17741 0.00004 0.00000 -0.00147 -0.00147 4.17593 R3 2.02354 -0.00002 0.00000 -0.00007 -0.00007 2.02347 R4 2.03011 -0.00001 0.00000 -0.00001 -0.00001 2.03010 R5 2.63571 -0.00015 0.00000 -0.00132 -0.00132 2.63439 R6 2.03047 0.00000 0.00000 0.00000 0.00000 2.03047 R7 2.58876 -0.00001 0.00000 0.00060 0.00060 2.58936 R8 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R9 4.17514 0.00005 0.00000 -0.00276 -0.00275 4.17239 R10 2.02363 -0.00006 0.00000 -0.00007 -0.00007 2.02356 R11 2.03011 -0.00001 0.00000 0.00001 0.00001 2.03013 R12 2.60001 -0.00013 0.00000 0.00017 0.00017 2.60019 R13 4.50682 0.00003 0.00000 0.00124 0.00124 4.50806 R14 2.02356 -0.00001 0.00000 -0.00003 -0.00003 2.02354 R15 2.02912 0.00000 0.00000 0.00003 0.00003 2.02915 R16 4.50865 0.00002 0.00000 0.00058 0.00058 4.50922 R17 2.02349 0.00000 0.00000 0.00001 0.00001 2.02351 R18 2.02911 -0.00001 0.00000 -0.00001 -0.00001 2.02910 A1 1.77286 0.00001 0.00000 0.00013 0.00013 1.77299 A2 2.10858 0.00002 0.00000 0.00061 0.00061 2.10920 A3 2.09410 -0.00002 0.00000 -0.00074 -0.00074 2.09336 A4 1.49872 -0.00001 0.00000 0.00103 0.00103 1.49974 A5 1.80540 -0.00001 0.00000 -0.00015 -0.00015 1.80525 A6 2.00116 0.00000 0.00000 -0.00023 -0.00023 2.00094 A7 2.12024 0.00000 0.00000 -0.00018 -0.00018 2.12006 A8 2.07540 0.00001 0.00000 0.00013 0.00013 2.07554 A9 2.06422 -0.00001 0.00000 0.00007 0.00007 2.06429 A10 2.11994 0.00000 0.00000 0.00008 0.00008 2.12002 A11 2.06440 -0.00004 0.00000 -0.00021 -0.00021 2.06419 A12 2.07535 0.00004 0.00000 0.00034 0.00034 2.07570 A13 1.77368 -0.00002 0.00000 -0.00046 -0.00046 1.77321 A14 2.10839 0.00001 0.00000 0.00054 0.00054 2.10893 A15 2.09398 0.00001 0.00000 -0.00058 -0.00058 2.09340 A16 1.49881 0.00000 0.00000 0.00200 0.00200 1.50080 A17 1.80508 0.00000 0.00000 -0.00028 -0.00028 1.80480 A18 2.00121 -0.00001 0.00000 -0.00041 -0.00041 2.00080 A19 1.90464 0.00001 0.00000 0.00017 0.00017 1.90482 A20 1.60257 -0.00003 0.00000 0.00069 0.00069 1.60327 A21 1.58859 -0.00002 0.00000 -0.00024 -0.00024 1.58835 A22 1.72002 0.00002 0.00000 -0.00031 -0.00031 1.71971 A23 2.09362 0.00001 0.00000 0.00017 0.00017 2.09379 A24 2.09006 0.00001 0.00000 -0.00023 -0.00023 2.08983 A25 2.05447 -0.00005 0.00000 0.00069 0.00069 2.05516 A26 1.30832 -0.00001 0.00000 0.00017 0.00017 1.30849 A27 2.01009 -0.00001 0.00000 -0.00023 -0.00023 2.00985 A28 1.90512 -0.00003 0.00000 -0.00016 -0.00016 1.90496 A29 1.60058 0.00002 0.00000 0.00035 0.00035 1.60093 A30 1.58829 0.00001 0.00000 0.00060 0.00060 1.58889 A31 1.72077 -0.00003 0.00000 0.00095 0.00095 1.72172 A32 2.09386 0.00001 0.00000 0.00037 0.00037 2.09423 A33 2.09057 -0.00001 0.00000 -0.00060 -0.00060 2.08996 A34 2.05226 0.00001 0.00000 -0.00005 -0.00005 2.05221 A35 1.30817 0.00001 0.00000 -0.00056 -0.00056 1.30761 A36 2.01011 0.00000 0.00000 -0.00011 -0.00011 2.01000 A37 2.78760 -0.00002 0.00000 -0.00213 -0.00213 2.78547 A38 5.11393 -0.00002 0.00000 0.00165 0.00165 5.11558 A39 1.17874 0.00001 0.00000 -0.00098 -0.00098 1.17776 D1 1.02584 0.00002 0.00000 0.00013 0.00013 1.02597 D2 -1.88139 0.00002 0.00000 0.00002 0.00002 -1.88138 D3 -0.58155 0.00002 0.00000 -0.00130 -0.00130 -0.58285 D4 2.79440 0.00001 0.00000 -0.00142 -0.00142 2.79298 D5 2.99960 0.00001 0.00000 -0.00031 -0.00031 2.99929 D6 0.09236 0.00000 0.00000 -0.00043 -0.00043 0.09194 D7 -0.88205 -0.00002 0.00000 0.00185 0.00185 -0.88020 D8 1.25847 -0.00001 0.00000 0.00237 0.00237 1.26084 D9 -3.01375 -0.00001 0.00000 0.00230 0.00230 -3.01145 D10 1.22329 0.00000 0.00000 0.00269 0.00269 1.22597 D11 -2.91938 0.00001 0.00000 0.00320 0.00320 -2.91618 D12 -0.90841 0.00001 0.00000 0.00313 0.00313 -0.90528 D13 -3.06356 0.00000 0.00000 0.00268 0.00268 -3.06088 D14 -0.92304 0.00001 0.00000 0.00320 0.00320 -0.91984 D15 1.08793 0.00001 0.00000 0.00313 0.00313 1.09105 D16 1.76320 0.00001 0.00000 0.00079 0.00079 1.76399 D17 -1.79600 0.00001 0.00000 -0.00029 -0.00029 -1.79629 D18 -0.00025 0.00001 0.00000 -0.00067 -0.00067 -0.00091 D19 -2.90808 -0.00002 0.00000 -0.00175 -0.00175 -2.90982 D20 2.90844 0.00002 0.00000 -0.00054 -0.00054 2.90789 D21 0.00061 -0.00001 0.00000 -0.00162 -0.00162 -0.00101 D22 -1.02639 -0.00001 0.00000 -0.00020 -0.00020 -1.02659 D23 0.58155 -0.00002 0.00000 0.00201 0.00201 0.58357 D24 -3.00028 0.00000 0.00000 0.00075 0.00075 -2.99953 D25 1.88001 0.00001 0.00000 0.00082 0.00082 1.88083 D26 -2.79523 0.00000 0.00000 0.00303 0.00303 -2.79220 D27 -0.09387 0.00002 0.00000 0.00176 0.00176 -0.09211 D28 0.88244 0.00000 0.00000 0.00218 0.00218 0.88462 D29 -1.25856 -0.00001 0.00000 0.00165 0.00165 -1.25691 D30 3.01361 0.00000 0.00000 0.00187 0.00187 3.01548 D31 -1.22275 -0.00001 0.00000 0.00126 0.00126 -1.22149 D32 2.91944 -0.00002 0.00000 0.00073 0.00073 2.92017 D33 0.90842 -0.00001 0.00000 0.00095 0.00095 0.90936 D34 3.06404 -0.00001 0.00000 0.00122 0.00122 3.06526 D35 0.92304 -0.00001 0.00000 0.00070 0.00070 0.92374 D36 -1.08798 0.00000 0.00000 0.00092 0.00092 -1.08707 D37 -0.00007 0.00000 0.00000 -0.00246 -0.00246 -0.00252 D38 -1.80983 -0.00001 0.00000 -0.00297 -0.00297 -1.81280 D39 1.79266 -0.00002 0.00000 -0.00211 -0.00211 1.79055 D40 -0.00014 0.00000 0.00000 -0.00166 -0.00166 -0.00179 D41 -2.24959 0.00000 0.00000 -0.00266 -0.00266 -2.25225 D42 1.35289 0.00000 0.00000 -0.00180 -0.00180 1.35110 D43 1.81175 -0.00002 0.00000 -0.00138 -0.00138 1.81037 D44 2.25145 -0.00003 0.00000 -0.00090 -0.00090 2.25055 D45 0.00200 -0.00003 0.00000 -0.00190 -0.00190 0.00009 D46 -2.67870 -0.00004 0.00000 -0.00104 -0.00104 -2.67974 D47 -1.79261 0.00001 0.00000 -0.00216 -0.00216 -1.79477 D48 -1.35291 0.00000 0.00000 -0.00168 -0.00168 -1.35459 D49 2.68082 0.00000 0.00000 -0.00268 -0.00268 2.67814 D50 0.00012 -0.00001 0.00000 -0.00182 -0.00182 -0.00170 D51 -2.02583 0.00001 0.00000 0.00240 0.00240 -2.02343 D52 0.25118 0.00001 0.00000 0.00363 0.00363 0.25480 D53 2.18644 0.00001 0.00000 0.00325 0.00325 2.18969 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004473 0.001800 NO RMS Displacement 0.001187 0.001200 YES Predicted change in Energy=-1.743645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570283 1.071560 -0.431127 2 6 0 -1.586627 0.189257 -0.687217 3 6 0 -2.112425 -0.625792 0.314096 4 6 0 -1.634792 -0.580538 1.597587 5 6 0 0.493578 -1.085300 1.297218 6 6 0 1.013523 -0.279124 0.310809 7 1 0 -1.279868 0.337639 2.019057 8 1 0 -1.963684 -1.306415 2.318035 9 1 0 -2.747066 -1.442908 0.024212 10 1 0 -1.836568 -0.033298 -1.708246 11 1 0 -0.493127 1.559507 0.518880 12 1 0 -0.094931 1.591897 -1.241914 13 1 0 1.181250 -0.674125 -0.670232 14 1 0 0.257014 -2.107482 1.083175 15 1 0 0.708944 -0.872714 2.327473 16 1 0 1.630151 0.558547 0.577311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370035 0.000000 3 C 2.411340 1.394057 0.000000 4 C 2.824586 2.411479 1.370230 0.000000 5 C 2.961591 3.144794 2.822929 2.207933 0.000000 6 C 2.209809 2.824219 3.145113 2.959767 1.375960 7 H 2.654346 2.727644 2.127967 1.070821 2.385564 8 H 3.892843 3.377980 2.121590 1.074297 2.670038 9 H 3.356823 2.125256 1.074468 2.111005 3.500029 10 H 2.110739 1.074477 2.125326 3.356890 3.945770 11 H 1.070775 2.127910 2.727562 2.654581 2.928207 12 H 1.074284 2.121378 3.377808 3.892738 3.736431 13 H 2.484442 2.899458 3.437954 3.616884 2.124339 14 H 3.617159 3.436322 2.898470 2.484976 1.070809 15 H 3.609224 3.935199 3.474879 2.472084 1.073779 16 H 2.474276 3.476071 3.934312 3.605319 2.124216 6 7 8 9 10 6 C 0.000000 7 H 2.925431 0.000000 8 H 3.734709 1.805521 0.000000 9 H 3.946968 3.049988 2.427745 0.000000 10 H 3.501432 3.786858 4.224680 2.411932 0.000000 11 H 2.386179 2.088649 3.689581 3.786745 3.049910 12 H 2.672140 3.689332 4.956378 4.224563 2.427349 13 H 1.070793 3.783258 4.384078 4.062628 3.255051 14 H 2.124087 3.035868 2.664224 3.253853 4.059230 15 H 2.124159 2.348499 2.707606 4.192152 4.844716 16 H 1.073753 3.255094 4.407250 4.844767 4.194304 11 12 13 14 15 11 H 0.000000 12 H 1.805548 0.000000 13 H 3.034244 2.662764 0.000000 14 H 3.785227 4.383526 2.446049 0.000000 15 H 3.260626 4.411467 3.041175 1.810295 0.000000 16 H 2.348114 2.711697 1.810347 3.041235 2.441351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431464 -1.411855 0.493571 2 6 0 1.295281 -0.694079 -0.291039 3 6 0 1.291931 0.699974 -0.290224 4 6 0 0.423811 1.412720 0.494565 5 6 0 -1.530343 0.685054 -0.231211 6 6 0 -1.528268 -0.690904 -0.229572 7 1 0 0.120752 1.043473 1.452932 8 1 0 0.350356 2.478531 0.381580 9 1 0 1.826882 1.210604 -1.069687 10 1 0 1.831863 -1.201321 -1.071605 11 1 0 0.126845 -1.045167 1.452376 12 1 0 0.362933 -2.477831 0.379184 13 1 0 -1.422133 -1.227087 -1.150355 14 1 0 -1.425880 1.218958 -1.153527 15 1 0 -2.039970 1.217858 0.549430 16 1 0 -2.034912 -1.223485 0.553125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460960 3.6251999 2.3552826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5719900848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000045 -0.000017 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208408 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306394 -0.000042472 -0.000006059 2 6 -0.000091632 0.000015719 -0.000052435 3 6 -0.000125103 -0.000031160 0.000028158 4 6 0.000133171 -0.000125322 0.000024098 5 6 -0.000187644 -0.000005090 0.000159352 6 6 -0.000099377 0.000257979 -0.000210923 7 1 0.000009348 -0.000000389 -0.000038848 8 1 -0.000027731 0.000011883 0.000012784 9 1 0.000036553 -0.000041240 0.000036217 10 1 0.000006221 0.000016608 -0.000001217 11 1 -0.000034531 -0.000021578 0.000031051 12 1 0.000011343 0.000028756 0.000004812 13 1 0.000022356 -0.000034441 0.000018113 14 1 -0.000020208 -0.000001323 -0.000000782 15 1 0.000023366 -0.000012812 -0.000003963 16 1 0.000037475 -0.000015118 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306394 RMS 0.000086097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186386 RMS 0.000034917 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03131 0.00225 0.01091 0.01846 0.02279 Eigenvalues --- 0.02494 0.03580 0.03805 0.04868 0.05031 Eigenvalues --- 0.05312 0.05645 0.06240 0.07031 0.07384 Eigenvalues --- 0.07719 0.08030 0.08613 0.08665 0.09638 Eigenvalues --- 0.10170 0.10739 0.11681 0.14740 0.15484 Eigenvalues --- 0.15803 0.16490 0.18738 0.33941 0.36998 Eigenvalues --- 0.36999 0.37001 0.37006 0.37228 0.37230 Eigenvalues --- 0.37231 0.37234 0.41143 0.49911 0.52570 Eigenvalues --- 0.58783 0.609111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D26 D23 A39 1 0.41130 0.40189 -0.26108 -0.22762 0.21690 A4 D4 D3 A38 A16 1 -0.21352 0.20725 0.20431 -0.20086 -0.19887 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01915 -0.08802 -0.00014 -0.03131 2 R2 -0.12052 0.41130 0.00002 0.00225 3 R3 0.01241 0.00366 -0.00003 0.01091 4 R4 0.00021 -0.00250 0.00002 0.01846 5 R5 -0.03595 0.04940 0.00000 0.02279 6 R6 0.00022 0.00006 0.00000 0.02494 7 R7 -0.00545 -0.08800 -0.00005 0.03580 8 R8 0.00022 0.00138 -0.00002 0.03805 9 R9 -0.15924 0.40189 0.00001 0.04868 10 R10 0.01854 0.00043 -0.00004 0.05031 11 R11 0.00021 -0.00423 0.00003 0.05312 12 R12 0.03226 -0.09853 0.00001 0.05645 13 R13 0.24591 -0.01204 -0.00002 0.06240 14 R14 -0.00079 -0.00439 0.00001 0.07031 15 R15 -0.00064 -0.00092 0.00002 0.07384 16 R16 0.26358 -0.02991 0.00005 0.07719 17 R17 -0.00079 -0.00183 0.00000 0.08030 18 R18 -0.00064 -0.00323 0.00001 0.08613 19 A1 -0.07510 0.02660 0.00003 0.08665 20 A2 0.09162 0.02829 -0.00007 0.09638 21 A3 -0.05934 0.01417 -0.00005 0.10170 22 A4 0.19613 -0.21352 0.00001 0.10739 23 A5 0.00814 0.01594 0.00002 0.11681 24 A6 -0.07721 0.02590 -0.00002 0.14740 25 A7 0.03855 0.02032 -0.00004 0.15484 26 A8 -0.01902 0.00611 0.00005 0.15803 27 A9 -0.01834 -0.02630 0.00008 0.16490 28 A10 0.01253 0.01895 -0.00007 0.18738 29 A11 -0.00599 -0.03584 0.00014 0.33941 30 A12 -0.00709 0.01110 0.00000 0.36998 31 A13 -0.04868 0.01970 0.00000 0.36999 32 A14 0.07910 0.00779 0.00001 0.37001 33 A15 -0.04881 0.02995 0.00001 0.37006 34 A16 0.20402 -0.19887 0.00001 0.37228 35 A17 -0.04228 -0.00757 0.00000 0.37230 36 A18 -0.06975 0.03673 0.00000 0.37231 37 A19 0.00744 -0.00384 0.00002 0.37234 38 A20 0.06679 -0.10524 -0.00005 0.41143 39 A21 0.04206 -0.05835 0.00004 0.49911 40 A22 0.05669 0.00831 0.00021 0.52570 41 A23 -0.00683 0.03364 0.00008 0.58783 42 A24 -0.03467 0.02065 0.00005 0.60911 43 A25 0.03678 -0.11144 0.000001000.00000 44 A26 0.00225 -0.06074 0.000001000.00000 45 A27 -0.00944 0.01918 0.000001000.00000 46 A28 0.02893 -0.02752 0.000001000.00000 47 A29 0.05910 -0.05981 0.000001000.00000 48 A30 0.03453 -0.06822 0.000001000.00000 49 A31 0.09312 -0.02644 0.000001000.00000 50 A32 -0.01745 0.03355 0.000001000.00000 51 A33 -0.02772 0.01151 0.000001000.00000 52 A34 0.02215 -0.06226 0.000001000.00000 53 A35 -0.01288 -0.06714 0.000001000.00000 54 A36 -0.00882 0.02408 0.000001000.00000 55 A37 -0.27853 0.15105 0.000001000.00000 56 A38 0.15398 -0.20086 0.000001000.00000 57 A39 -0.17692 0.21690 0.000001000.00000 58 D1 0.00369 -0.02656 0.000001000.00000 59 D2 0.00045 -0.02362 0.000001000.00000 60 D3 -0.20450 0.20431 0.000001000.00000 61 D4 -0.20773 0.20725 0.000001000.00000 62 D5 -0.06751 0.01889 0.000001000.00000 63 D6 -0.07075 0.02183 0.000001000.00000 64 D7 0.01632 0.00442 0.000001000.00000 65 D8 0.03030 0.00804 0.000001000.00000 66 D9 0.02493 0.02725 0.000001000.00000 67 D10 0.14546 -0.00752 0.000001000.00000 68 D11 0.15944 -0.00390 0.000001000.00000 69 D12 0.15408 0.01531 0.000001000.00000 70 D13 0.11139 -0.02950 0.000001000.00000 71 D14 0.12537 -0.02588 0.000001000.00000 72 D15 0.12001 -0.00667 0.000001000.00000 73 D16 0.03315 -0.09471 0.000001000.00000 74 D17 -0.09559 0.07864 0.000001000.00000 75 D18 -0.00522 0.03756 0.000001000.00000 76 D19 -0.00150 0.06477 0.000001000.00000 77 D20 -0.00216 0.03879 0.000001000.00000 78 D21 0.00156 0.06601 0.000001000.00000 79 D22 -0.02099 -0.00529 0.000001000.00000 80 D23 0.20979 -0.22762 0.000001000.00000 81 D24 0.08923 -0.02394 0.000001000.00000 82 D25 -0.02457 -0.03875 0.000001000.00000 83 D26 0.20621 -0.26108 0.000001000.00000 84 D27 0.08565 -0.05740 0.000001000.00000 85 D28 0.01182 -0.05368 0.000001000.00000 86 D29 -0.01162 -0.04377 0.000001000.00000 87 D30 -0.00634 -0.05674 0.000001000.00000 88 D31 -0.10723 -0.02325 0.000001000.00000 89 D32 -0.13066 -0.01333 0.000001000.00000 90 D33 -0.12539 -0.02631 0.000001000.00000 91 D34 -0.08110 -0.01506 0.000001000.00000 92 D35 -0.10453 -0.00514 0.000001000.00000 93 D36 -0.09925 -0.01812 0.000001000.00000 94 D37 -0.00430 0.03210 0.000001000.00000 95 D38 -0.08956 0.10927 0.000001000.00000 96 D39 0.04463 -0.06586 0.000001000.00000 97 D40 0.00116 0.02638 0.000001000.00000 98 D41 -0.09731 0.10990 0.000001000.00000 99 D42 0.03688 -0.06523 0.000001000.00000 100 D43 0.08135 -0.08608 0.000001000.00000 101 D44 0.09456 -0.09243 0.000001000.00000 102 D45 -0.00392 -0.00891 0.000001000.00000 103 D46 0.13027 -0.18404 0.000001000.00000 104 D47 -0.04499 0.09755 0.000001000.00000 105 D48 -0.03178 0.09120 0.000001000.00000 106 D49 -0.13026 0.17472 0.000001000.00000 107 D50 0.00393 -0.00041 0.000001000.00000 108 D51 0.11591 0.00582 0.000001000.00000 109 D52 0.18365 -0.01243 0.000001000.00000 110 D53 0.16581 -0.01026 0.000001000.00000 RFO step: Lambda0=6.631997524D-07 Lambda=-7.46040831D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073746 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58899 0.00015 0.00000 -0.00009 -0.00009 2.58890 R2 4.17593 -0.00012 0.00000 0.00076 0.00076 4.17669 R3 2.02347 0.00002 0.00000 0.00002 0.00002 2.02349 R4 2.03010 0.00002 0.00000 0.00001 0.00001 2.03011 R5 2.63439 0.00015 0.00000 0.00068 0.00068 2.63507 R6 2.03047 0.00000 0.00000 -0.00001 -0.00001 2.03046 R7 2.58936 0.00003 0.00000 -0.00035 -0.00035 2.58901 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 4.17239 -0.00007 0.00000 0.00173 0.00173 4.17412 R10 2.02356 0.00002 0.00000 -0.00001 -0.00001 2.02355 R11 2.03013 0.00001 0.00000 -0.00001 -0.00001 2.03012 R12 2.60019 0.00019 0.00000 -0.00013 -0.00013 2.60006 R13 4.50806 -0.00005 0.00000 -0.00072 -0.00072 4.50735 R14 2.02354 0.00001 0.00000 0.00000 0.00000 2.02354 R15 2.02915 0.00000 0.00000 -0.00002 -0.00002 2.02913 R16 4.50922 -0.00005 0.00000 -0.00049 -0.00049 4.50873 R17 2.02351 0.00000 0.00000 -0.00001 -0.00001 2.02350 R18 2.02910 0.00001 0.00000 0.00000 0.00000 2.02910 A1 1.77299 -0.00001 0.00000 -0.00001 -0.00001 1.77298 A2 2.10920 -0.00003 0.00000 -0.00029 -0.00029 2.10890 A3 2.09336 0.00003 0.00000 0.00037 0.00037 2.09373 A4 1.49974 0.00003 0.00000 -0.00063 -0.00063 1.49911 A5 1.80525 0.00000 0.00000 0.00009 0.00009 1.80534 A6 2.00094 0.00000 0.00000 0.00012 0.00012 2.00106 A7 2.12006 0.00002 0.00000 0.00012 0.00012 2.12018 A8 2.07554 -0.00003 0.00000 -0.00009 -0.00009 2.07545 A9 2.06429 0.00001 0.00000 -0.00006 -0.00006 2.06423 A10 2.12002 -0.00001 0.00000 -0.00001 -0.00001 2.12000 A11 2.06419 0.00005 0.00000 0.00008 0.00008 2.06427 A12 2.07570 -0.00004 0.00000 -0.00019 -0.00019 2.07551 A13 1.77321 -0.00001 0.00000 0.00023 0.00023 1.77344 A14 2.10893 -0.00001 0.00000 -0.00023 -0.00023 2.10870 A15 2.09340 0.00000 0.00000 0.00029 0.00029 2.09370 A16 1.50080 0.00001 0.00000 -0.00121 -0.00121 1.49959 A17 1.80480 0.00003 0.00000 0.00018 0.00018 1.80499 A18 2.00080 0.00001 0.00000 0.00023 0.00023 2.00104 A19 1.90482 0.00004 0.00000 0.00003 0.00003 1.90484 A20 1.60327 -0.00003 0.00000 -0.00080 -0.00080 1.60246 A21 1.58835 0.00000 0.00000 0.00012 0.00012 1.58847 A22 1.71971 0.00003 0.00000 0.00042 0.00042 1.72013 A23 2.09379 0.00001 0.00000 0.00001 0.00001 2.09380 A24 2.08983 -0.00001 0.00000 0.00014 0.00014 2.08997 A25 2.05516 -0.00002 0.00000 -0.00084 -0.00084 2.05431 A26 1.30849 0.00000 0.00000 -0.00021 -0.00021 1.30828 A27 2.00985 0.00000 0.00000 0.00014 0.00014 2.00999 A28 1.90496 -0.00001 0.00000 -0.00003 -0.00003 1.90493 A29 1.60093 0.00002 0.00000 0.00000 0.00000 1.60093 A30 1.58889 0.00001 0.00000 -0.00039 -0.00039 1.58850 A31 1.72172 -0.00001 0.00000 -0.00070 -0.00070 1.72101 A32 2.09423 -0.00001 0.00000 -0.00014 -0.00014 2.09410 A33 2.08996 0.00000 0.00000 0.00024 0.00024 2.09020 A34 2.05221 0.00003 0.00000 0.00024 0.00024 2.05245 A35 1.30761 0.00001 0.00000 0.00025 0.00025 1.30786 A36 2.01000 0.00000 0.00000 0.00008 0.00008 2.01009 A37 2.78547 0.00001 0.00000 0.00101 0.00101 2.78648 A38 5.11558 0.00003 0.00000 -0.00105 -0.00105 5.11453 A39 1.17776 -0.00004 0.00000 0.00059 0.00059 1.17835 D1 1.02597 -0.00001 0.00000 -0.00006 -0.00006 1.02592 D2 -1.88138 0.00000 0.00000 0.00009 0.00009 -1.88129 D3 -0.58285 -0.00003 0.00000 0.00077 0.00077 -0.58209 D4 2.79298 -0.00001 0.00000 0.00091 0.00091 2.79389 D5 2.99929 -0.00001 0.00000 0.00022 0.00022 2.99950 D6 0.09194 0.00001 0.00000 0.00036 0.00036 0.09230 D7 -0.88020 0.00002 0.00000 -0.00123 -0.00123 -0.88142 D8 1.26084 0.00001 0.00000 -0.00138 -0.00138 1.25946 D9 -3.01145 0.00002 0.00000 -0.00131 -0.00131 -3.01276 D10 1.22597 -0.00001 0.00000 -0.00165 -0.00165 1.22432 D11 -2.91618 -0.00002 0.00000 -0.00181 -0.00181 -2.91799 D12 -0.90528 -0.00001 0.00000 -0.00174 -0.00174 -0.90702 D13 -3.06088 -0.00001 0.00000 -0.00167 -0.00167 -3.06254 D14 -0.91984 -0.00001 0.00000 -0.00182 -0.00182 -0.92166 D15 1.09105 -0.00001 0.00000 -0.00175 -0.00175 1.08930 D16 1.76399 0.00000 0.00000 -0.00040 -0.00040 1.76359 D17 -1.79629 -0.00001 0.00000 0.00019 0.00019 -1.79610 D18 -0.00091 0.00001 0.00000 0.00049 0.00049 -0.00043 D19 -2.90982 0.00004 0.00000 0.00112 0.00112 -2.90870 D20 2.90789 -0.00001 0.00000 0.00034 0.00034 2.90823 D21 -0.00101 0.00002 0.00000 0.00097 0.00097 -0.00005 D22 -1.02659 0.00002 0.00000 0.00019 0.00019 -1.02640 D23 0.58357 0.00002 0.00000 -0.00117 -0.00117 0.58240 D24 -2.99953 -0.00001 0.00000 -0.00034 -0.00034 -2.99987 D25 1.88083 0.00000 0.00000 -0.00041 -0.00041 1.88041 D26 -2.79220 0.00000 0.00000 -0.00176 -0.00176 -2.79396 D27 -0.09211 -0.00002 0.00000 -0.00094 -0.00094 -0.09306 D28 0.88462 0.00000 0.00000 -0.00149 -0.00149 0.88313 D29 -1.25691 0.00000 0.00000 -0.00116 -0.00116 -1.25807 D30 3.01548 0.00000 0.00000 -0.00128 -0.00128 3.01420 D31 -1.22149 0.00001 0.00000 -0.00102 -0.00102 -1.22251 D32 2.92017 0.00001 0.00000 -0.00069 -0.00069 2.91947 D33 0.90936 0.00001 0.00000 -0.00081 -0.00081 0.90855 D34 3.06526 0.00001 0.00000 -0.00098 -0.00098 3.06428 D35 0.92374 0.00000 0.00000 -0.00066 -0.00066 0.92308 D36 -1.08707 0.00000 0.00000 -0.00078 -0.00078 -1.08784 D37 -0.00252 0.00001 0.00000 0.00162 0.00162 -0.00090 D38 -1.81280 0.00000 0.00000 0.00171 0.00171 -1.81109 D39 1.79055 0.00002 0.00000 0.00124 0.00124 1.79179 D40 -0.00179 0.00001 0.00000 0.00109 0.00109 -0.00070 D41 -2.25225 -0.00001 0.00000 0.00147 0.00147 -2.25078 D42 1.35110 0.00002 0.00000 0.00100 0.00100 1.35210 D43 1.81037 0.00000 0.00000 0.00064 0.00064 1.81101 D44 2.25055 0.00001 0.00000 0.00034 0.00034 2.25089 D45 0.00009 -0.00001 0.00000 0.00072 0.00072 0.00082 D46 -2.67974 0.00001 0.00000 0.00025 0.00025 -2.67949 D47 -1.79477 -0.00001 0.00000 0.00139 0.00139 -1.79338 D48 -1.35459 0.00000 0.00000 0.00110 0.00110 -1.35350 D49 2.67814 -0.00002 0.00000 0.00148 0.00148 2.67961 D50 -0.00170 0.00000 0.00000 0.00101 0.00101 -0.00069 D51 -2.02343 -0.00001 0.00000 -0.00142 -0.00142 -2.02485 D52 0.25480 -0.00001 0.00000 -0.00202 -0.00202 0.25278 D53 2.18969 -0.00001 0.00000 -0.00183 -0.00183 2.18786 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-4.144020D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570297 1.071822 -0.430962 2 6 0 -1.586721 0.189746 -0.687261 3 6 0 -2.112714 -0.625922 0.313948 4 6 0 -1.635459 -0.580921 1.597390 5 6 0 0.494151 -1.084880 1.297711 6 6 0 1.013702 -0.279555 0.310496 7 1 0 -1.279916 0.337118 2.018624 8 1 0 -1.964411 -1.306744 2.317858 9 1 0 -2.746629 -1.443477 0.023718 10 1 0 -1.836653 -0.032433 -1.708369 11 1 0 -0.492834 1.558715 0.519574 12 1 0 -0.094892 1.592765 -1.241333 13 1 0 1.180285 -0.675277 -0.670445 14 1 0 0.257396 -2.107208 1.084577 15 1 0 0.709341 -0.871228 2.327773 16 1 0 1.630742 0.558188 0.575820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369987 0.000000 3 C 2.411695 1.394418 0.000000 4 C 2.824950 2.411625 1.370044 0.000000 5 C 2.961878 3.145602 2.823858 2.208851 0.000000 6 C 2.210211 2.824528 3.145546 2.960570 1.375891 7 H 2.654019 2.727208 2.127656 1.070815 2.385185 8 H 3.893217 3.378295 2.121596 1.074292 2.671039 9 H 3.357065 2.125628 1.074466 2.110722 3.500615 10 H 2.110641 1.074473 2.125607 3.356987 3.946746 11 H 1.070787 2.127702 2.727441 2.654303 2.927154 12 H 1.074288 2.121559 3.378325 3.893149 3.736776 13 H 2.484803 2.899115 3.437340 3.616683 2.124192 14 H 3.617756 3.437466 2.899223 2.485041 1.070809 15 H 3.608813 3.935479 3.475580 2.473019 1.073770 16 H 2.474268 3.476089 3.934992 3.606833 2.124297 6 7 8 9 10 6 C 0.000000 7 H 2.925520 0.000000 8 H 3.735475 1.805646 0.000000 9 H 3.946777 3.049823 2.427682 0.000000 10 H 3.501629 3.786424 4.225009 2.412308 0.000000 11 H 2.385917 2.087809 3.689203 3.786638 3.049809 12 H 2.672589 3.688936 4.956824 4.225025 2.427576 13 H 1.070790 3.782674 4.383813 4.061114 3.254604 14 H 2.124033 3.034881 2.664235 3.254247 4.060822 15 H 2.124175 2.347938 2.709007 4.192835 4.845215 16 H 1.073755 3.256146 4.408831 4.844880 4.193946 11 12 13 14 15 11 H 0.000000 12 H 1.805633 0.000000 13 H 3.034171 2.663832 0.000000 14 H 3.784318 4.384491 2.445864 0.000000 15 H 3.258747 4.410960 3.041298 1.810369 0.000000 16 H 2.348147 2.711127 1.810394 3.041258 2.441628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430864 -1.412086 0.493766 2 6 0 1.295137 -0.694874 -0.290774 3 6 0 1.292466 0.699541 -0.290418 4 6 0 0.424987 1.412857 0.494236 5 6 0 -1.530723 0.685596 -0.230547 6 6 0 -1.528736 -0.690294 -0.230124 7 1 0 0.121290 1.043356 1.452298 8 1 0 0.352026 2.478709 0.381374 9 1 0 1.826971 1.209729 -1.070477 10 1 0 1.831572 -1.202574 -1.071140 11 1 0 0.125774 -1.044449 1.452069 12 1 0 0.361809 -2.478104 0.380048 13 1 0 -1.421962 -1.225541 -1.151373 14 1 0 -1.426228 1.220320 -1.152384 15 1 0 -2.039682 1.217870 0.550879 16 1 0 -2.035542 -1.223755 0.551871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455290 3.6240030 2.3545219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5540201265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000022 0.000217 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208476 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038157 -0.000014913 0.000018484 2 6 -0.000013684 0.000006976 -0.000011438 3 6 0.000008638 -0.000013652 0.000003013 4 6 -0.000010129 0.000005490 0.000017543 5 6 0.000042127 0.000013095 -0.000004622 6 6 -0.000028520 0.000037275 -0.000043543 7 1 -0.000013585 -0.000017022 -0.000004017 8 1 -0.000002222 0.000001062 0.000001116 9 1 -0.000002714 -0.000000013 0.000003759 10 1 0.000002618 0.000000217 -0.000001139 11 1 -0.000005813 -0.000008623 0.000004518 12 1 0.000001255 0.000001189 0.000000330 13 1 0.000018748 -0.000015886 0.000009808 14 1 -0.000038856 0.000009571 0.000005044 15 1 0.000001615 -0.000004665 -0.000000755 16 1 0.000002367 -0.000000101 0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043543 RMS 0.000015932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022810 RMS 0.000006548 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03041 0.00202 0.01047 0.01912 0.02259 Eigenvalues --- 0.02492 0.03494 0.03641 0.04780 0.04948 Eigenvalues --- 0.05334 0.05641 0.06212 0.06987 0.07388 Eigenvalues --- 0.07685 0.08019 0.08606 0.08614 0.09569 Eigenvalues --- 0.09989 0.10730 0.11565 0.14737 0.15458 Eigenvalues --- 0.15824 0.16184 0.18699 0.34068 0.36997 Eigenvalues --- 0.36999 0.37001 0.37008 0.37229 0.37230 Eigenvalues --- 0.37231 0.37235 0.41152 0.49876 0.52545 Eigenvalues --- 0.58780 0.609121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D26 D23 A39 1 0.41313 0.40565 -0.26016 -0.21821 0.20989 A4 D46 D4 D3 A38 1 -0.20542 -0.20004 0.19899 0.18796 -0.18582 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01910 -0.08590 -0.00001 -0.03041 2 R2 -0.12035 0.41313 0.00001 0.00202 3 R3 0.01235 0.00630 0.00000 0.01047 4 R4 0.00022 -0.00197 0.00000 0.01912 5 R5 -0.03597 0.05278 0.00000 0.02259 6 R6 0.00023 0.00015 0.00000 0.02492 7 R7 -0.00543 -0.08866 0.00000 0.03494 8 R8 0.00022 0.00156 -0.00002 0.03641 9 R9 -0.15911 0.40565 -0.00002 0.04780 10 R10 0.01858 0.00070 -0.00001 0.04948 11 R11 0.00022 -0.00403 0.00000 0.05334 12 R12 0.03226 -0.09887 0.00000 0.05641 13 R13 0.24635 0.02245 -0.00001 0.06212 14 R14 -0.00079 -0.00495 0.00001 0.06987 15 R15 -0.00064 -0.00147 0.00000 0.07388 16 R16 0.26404 -0.01222 -0.00001 0.07685 17 R17 -0.00079 -0.00186 0.00000 0.08019 18 R18 -0.00064 -0.00307 -0.00002 0.08606 19 A1 -0.07520 0.03067 -0.00001 0.08614 20 A2 0.09173 0.02907 -0.00001 0.09569 21 A3 -0.05931 0.00979 -0.00002 0.09989 22 A4 0.19626 -0.20542 0.00000 0.10730 23 A5 0.00815 0.01692 0.00003 0.11565 24 A6 -0.07727 0.02410 0.00000 0.14737 25 A7 0.03848 0.02215 -0.00001 0.15458 26 A8 -0.01899 0.00354 -0.00001 0.15824 27 A9 -0.01831 -0.02717 -0.00003 0.16184 28 A10 0.01252 0.01692 -0.00001 0.18699 29 A11 -0.00598 -0.03573 0.00002 0.34068 30 A12 -0.00710 0.01129 0.00000 0.36997 31 A13 -0.04880 0.01339 0.00000 0.36999 32 A14 0.07922 0.00185 0.00000 0.37001 33 A15 -0.04879 0.03384 0.00000 0.37008 34 A16 0.20410 -0.18217 0.00000 0.37229 35 A17 -0.04223 -0.00815 0.00000 0.37230 36 A18 -0.06977 0.03452 0.00000 0.37231 37 A19 0.00743 0.00738 0.00000 0.37235 38 A20 0.06673 -0.11760 -0.00001 0.41152 39 A21 0.04209 -0.07177 0.00001 0.49876 40 A22 0.05664 0.01834 0.00002 0.52545 41 A23 -0.00676 0.03830 -0.00001 0.58780 42 A24 -0.03469 0.02216 0.00000 0.60912 43 A25 0.03677 -0.12677 0.000001000.00000 44 A26 0.00229 -0.07038 0.000001000.00000 45 A27 -0.00940 0.01874 0.000001000.00000 46 A28 0.02885 -0.03821 0.000001000.00000 47 A29 0.05912 -0.04793 0.000001000.00000 48 A30 0.03454 -0.07151 0.000001000.00000 49 A31 0.09303 -0.03473 0.000001000.00000 50 A32 -0.01743 0.03360 0.000001000.00000 51 A33 -0.02767 0.00967 0.000001000.00000 52 A34 0.02230 -0.05204 0.000001000.00000 53 A35 -0.01296 -0.07256 0.000001000.00000 54 A36 -0.00881 0.02726 0.000001000.00000 55 A37 -0.27861 0.14038 0.000001000.00000 56 A38 0.15419 -0.18582 0.000001000.00000 57 A39 -0.17705 0.20989 0.000001000.00000 58 D1 0.00389 -0.03061 0.000001000.00000 59 D2 0.00070 -0.01959 0.000001000.00000 60 D3 -0.20435 0.18796 0.000001000.00000 61 D4 -0.20754 0.19899 0.000001000.00000 62 D5 -0.06743 0.01694 0.000001000.00000 63 D6 -0.07062 0.02797 0.000001000.00000 64 D7 0.01617 0.00407 0.000001000.00000 65 D8 0.03015 0.01012 0.000001000.00000 66 D9 0.02476 0.03281 0.000001000.00000 67 D10 0.14543 -0.00527 0.000001000.00000 68 D11 0.15941 0.00078 0.000001000.00000 69 D12 0.15402 0.02347 0.000001000.00000 70 D13 0.11129 -0.02719 0.000001000.00000 71 D14 0.12527 -0.02114 0.000001000.00000 72 D15 0.11988 0.00155 0.000001000.00000 73 D16 0.03294 -0.08504 0.000001000.00000 74 D17 -0.09571 0.07396 0.000001000.00000 75 D18 -0.00521 0.05193 0.000001000.00000 76 D19 -0.00143 0.08756 0.000001000.00000 77 D20 -0.00220 0.04490 0.000001000.00000 78 D21 0.00159 0.08053 0.000001000.00000 79 D22 -0.02116 -0.01056 0.000001000.00000 80 D23 0.20959 -0.21821 0.000001000.00000 81 D24 0.08917 -0.02582 0.000001000.00000 82 D25 -0.02481 -0.05251 0.000001000.00000 83 D26 0.20594 -0.26016 0.000001000.00000 84 D27 0.08553 -0.06777 0.000001000.00000 85 D28 0.01198 -0.05276 0.000001000.00000 86 D29 -0.01147 -0.04555 0.000001000.00000 87 D30 -0.00618 -0.05715 0.000001000.00000 88 D31 -0.10718 -0.01935 0.000001000.00000 89 D32 -0.13062 -0.01215 0.000001000.00000 90 D33 -0.12533 -0.02374 0.000001000.00000 91 D34 -0.08103 -0.01279 0.000001000.00000 92 D35 -0.10447 -0.00558 0.000001000.00000 93 D36 -0.09918 -0.01718 0.000001000.00000 94 D37 -0.00424 0.03380 0.000001000.00000 95 D38 -0.08947 0.10325 0.000001000.00000 96 D39 0.04468 -0.07628 0.000001000.00000 97 D40 0.00127 0.02992 0.000001000.00000 98 D41 -0.09725 0.10694 0.000001000.00000 99 D42 0.03691 -0.07259 0.000001000.00000 100 D43 0.08136 -0.08996 0.000001000.00000 101 D44 0.09464 -0.09753 0.000001000.00000 102 D45 -0.00388 -0.02051 0.000001000.00000 103 D46 0.13028 -0.20004 0.000001000.00000 104 D47 -0.04496 0.10784 0.000001000.00000 105 D48 -0.03168 0.10027 0.000001000.00000 106 D49 -0.13019 0.17729 0.000001000.00000 107 D50 0.00396 -0.00224 0.000001000.00000 108 D51 0.11591 0.01251 0.000001000.00000 109 D52 0.18362 -0.00577 0.000001000.00000 110 D53 0.16575 -0.00344 0.000001000.00000 RFO step: Lambda0=1.342612157D-09 Lambda=-6.06953737D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023349 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 0.00002 0.00000 0.00002 0.00002 2.58892 R2 4.17669 -0.00002 0.00000 -0.00029 -0.00029 4.17640 R3 2.02349 0.00000 0.00000 -0.00001 -0.00001 2.02349 R4 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R5 2.63507 0.00002 0.00000 0.00006 0.00006 2.63513 R6 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R7 2.58901 0.00000 0.00000 0.00000 0.00000 2.58900 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 4.17412 0.00001 0.00000 0.00023 0.00023 4.17435 R10 2.02355 -0.00002 0.00000 -0.00003 -0.00003 2.02352 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 R12 2.60006 0.00001 0.00000 0.00000 0.00000 2.60006 R13 4.50735 0.00000 0.00000 -0.00001 -0.00001 4.50734 R14 2.02354 0.00000 0.00000 -0.00001 -0.00001 2.02353 R15 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02913 R16 4.50873 -0.00001 0.00000 -0.00009 -0.00009 4.50864 R17 2.02350 0.00000 0.00000 0.00000 0.00000 2.02350 R18 2.02910 0.00000 0.00000 0.00000 0.00000 2.02911 A1 1.77298 0.00000 0.00000 -0.00002 -0.00002 1.77296 A2 2.10890 0.00000 0.00000 -0.00004 -0.00004 2.10886 A3 2.09373 0.00000 0.00000 0.00002 0.00002 2.09374 A4 1.49911 0.00001 0.00000 0.00009 0.00009 1.49920 A5 1.80534 0.00000 0.00000 -0.00002 -0.00002 1.80532 A6 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 A7 2.12018 0.00000 0.00000 -0.00003 -0.00003 2.12015 A8 2.07545 0.00000 0.00000 -0.00001 -0.00001 2.07544 A9 2.06423 0.00000 0.00000 0.00003 0.00003 2.06426 A10 2.12000 0.00000 0.00000 0.00003 0.00003 2.12003 A11 2.06427 0.00000 0.00000 0.00001 0.00001 2.06429 A12 2.07551 0.00000 0.00000 -0.00003 -0.00003 2.07548 A13 1.77344 -0.00001 0.00000 -0.00002 -0.00002 1.77342 A14 2.10870 0.00000 0.00000 0.00003 0.00003 2.10872 A15 2.09370 0.00000 0.00000 0.00000 0.00000 2.09370 A16 1.49959 0.00000 0.00000 -0.00011 -0.00011 1.49948 A17 1.80499 0.00001 0.00000 0.00005 0.00005 1.80504 A18 2.00104 0.00000 0.00000 0.00000 0.00000 2.00104 A19 1.90484 0.00002 0.00000 0.00008 0.00008 1.90492 A20 1.60246 -0.00002 0.00000 -0.00035 -0.00035 1.60212 A21 1.58847 0.00000 0.00000 0.00008 0.00008 1.58854 A22 1.72013 0.00002 0.00000 0.00028 0.00028 1.72040 A23 2.09380 0.00001 0.00000 0.00005 0.00005 2.09386 A24 2.08997 0.00000 0.00000 0.00002 0.00002 2.08999 A25 2.05431 -0.00002 0.00000 -0.00040 -0.00040 2.05391 A26 1.30828 0.00000 0.00000 -0.00008 -0.00008 1.30820 A27 2.00999 0.00000 0.00000 0.00001 0.00001 2.01000 A28 1.90493 -0.00001 0.00000 -0.00005 -0.00005 1.90488 A29 1.60093 0.00001 0.00000 0.00024 0.00024 1.60117 A30 1.58850 0.00000 0.00000 -0.00008 -0.00008 1.58842 A31 1.72101 -0.00001 0.00000 -0.00027 -0.00027 1.72075 A32 2.09410 0.00000 0.00000 -0.00004 -0.00004 2.09405 A33 2.09020 0.00000 0.00000 0.00000 0.00000 2.09019 A34 2.05245 0.00001 0.00000 0.00031 0.00031 2.05275 A35 1.30786 0.00000 0.00000 0.00010 0.00010 1.30796 A36 2.01009 0.00000 0.00000 0.00000 0.00000 2.01008 A37 2.78648 0.00000 0.00000 -0.00015 -0.00015 2.78633 A38 5.11453 0.00000 0.00000 -0.00012 -0.00012 5.11440 A39 1.17835 -0.00001 0.00000 -0.00010 -0.00010 1.17825 D1 1.02592 0.00000 0.00000 0.00012 0.00012 1.02604 D2 -1.88129 0.00001 0.00000 0.00017 0.00017 -1.88112 D3 -0.58209 0.00000 0.00000 0.00004 0.00004 -0.58205 D4 2.79389 0.00000 0.00000 0.00008 0.00008 2.79398 D5 2.99950 0.00000 0.00000 0.00009 0.00009 2.99959 D6 0.09230 0.00000 0.00000 0.00014 0.00014 0.09244 D7 -0.88142 0.00000 0.00000 -0.00051 -0.00051 -0.88194 D8 1.25946 0.00000 0.00000 -0.00047 -0.00047 1.25899 D9 -3.01276 0.00000 0.00000 -0.00047 -0.00047 -3.01323 D10 1.22432 0.00000 0.00000 -0.00054 -0.00054 1.22378 D11 -2.91799 0.00000 0.00000 -0.00050 -0.00050 -2.91848 D12 -0.90702 0.00000 0.00000 -0.00049 -0.00049 -0.90751 D13 -3.06254 0.00000 0.00000 -0.00052 -0.00052 -3.06306 D14 -0.92166 0.00000 0.00000 -0.00047 -0.00047 -0.92213 D15 1.08930 0.00000 0.00000 -0.00047 -0.00047 1.08883 D16 1.76359 0.00000 0.00000 0.00003 0.00003 1.76361 D17 -1.79610 0.00000 0.00000 -0.00002 -0.00002 -1.79612 D18 -0.00043 0.00001 0.00000 0.00009 0.00009 -0.00033 D19 -2.90870 0.00000 0.00000 0.00002 0.00002 -2.90869 D20 2.90823 0.00000 0.00000 0.00004 0.00004 2.90827 D21 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D22 -1.02640 0.00000 0.00000 0.00012 0.00012 -1.02628 D23 0.58240 0.00000 0.00000 -0.00001 -0.00001 0.58239 D24 -2.99987 0.00000 0.00000 0.00007 0.00007 -2.99980 D25 1.88041 0.00001 0.00000 0.00020 0.00020 1.88062 D26 -2.79396 0.00000 0.00000 0.00007 0.00007 -2.79389 D27 -0.09306 0.00000 0.00000 0.00016 0.00016 -0.09290 D28 0.88313 0.00000 0.00000 -0.00051 -0.00051 0.88263 D29 -1.25807 0.00000 0.00000 -0.00043 -0.00043 -1.25850 D30 3.01420 0.00000 0.00000 -0.00043 -0.00043 3.01376 D31 -1.22251 0.00000 0.00000 -0.00051 -0.00051 -1.22302 D32 2.91947 0.00000 0.00000 -0.00044 -0.00044 2.91904 D33 0.90855 0.00000 0.00000 -0.00044 -0.00044 0.90811 D34 3.06428 0.00000 0.00000 -0.00049 -0.00049 3.06379 D35 0.92308 0.00000 0.00000 -0.00042 -0.00042 0.92266 D36 -1.08784 0.00000 0.00000 -0.00042 -0.00042 -1.08826 D37 -0.00090 0.00000 0.00000 0.00055 0.00055 -0.00035 D38 -1.81109 0.00000 0.00000 0.00030 0.00030 -1.81079 D39 1.79179 0.00000 0.00000 0.00042 0.00042 1.79221 D40 -0.00070 0.00001 0.00000 0.00036 0.00036 -0.00035 D41 -2.25078 0.00000 0.00000 0.00021 0.00021 -2.25057 D42 1.35210 0.00000 0.00000 0.00032 0.00032 1.35242 D43 1.81101 -0.00001 0.00000 0.00019 0.00019 1.81120 D44 2.25089 -0.00001 0.00000 0.00009 0.00009 2.25099 D45 0.00082 -0.00001 0.00000 -0.00006 -0.00006 0.00076 D46 -2.67949 -0.00001 0.00000 0.00006 0.00006 -2.67943 D47 -1.79338 0.00000 0.00000 0.00040 0.00040 -1.79298 D48 -1.35350 0.00000 0.00000 0.00030 0.00030 -1.35320 D49 2.67961 -0.00001 0.00000 0.00015 0.00015 2.67976 D50 -0.00069 0.00000 0.00000 0.00026 0.00026 -0.00043 D51 -2.02485 0.00000 0.00000 -0.00045 -0.00045 -2.02530 D52 0.25278 0.00000 0.00000 -0.00052 -0.00052 0.25226 D53 2.18786 0.00000 0.00000 -0.00051 -0.00051 2.18735 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.967602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 1.3552 1.4014 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2102 2.0907 1.4014 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 1.54 1.4014 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0745 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 1.37 1.3552 1.4014 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0745 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(4,5) 2.2089 2.0688 1.4014 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0708 1.07 1.07 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0743 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3759 1.3149 1.4014 -DE/DX = 0.0 ! ! R13 R(5,7) 2.3852 1.016 1.9988 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0708 1.0736 1.07 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0738 1.0736 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3859 1.0475 1.9988 -DE/DX = 0.0 ! ! R17 R(6,13) 1.0708 1.0736 1.07 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0738 1.0736 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.5841 127.9317 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.8312 120.0 107.1877 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.9617 120.0 107.1877 -DE/DX = 0.0 ! ! A4 A(6,1,11) 85.8928 9.0377 107.1877 -DE/DX = 0.0 ! ! A5 A(6,1,12) 103.4382 111.8923 107.1877 -DE/DX = 0.0 ! ! A6 A(11,1,12) 114.6523 120.0 107.5431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.4774 120.0 120.0 -DE/DX = 0.0 ! ! A8 A(1,2,10) 118.9145 120.0 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,10) 118.2716 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.4672 120.0 120.0 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.2741 120.0 120.0 -DE/DX = 0.0 ! ! A12 A(4,3,9) 118.9178 120.0 120.0 -DE/DX = 0.0 ! ! A13 A(3,4,5) 101.6108 127.0687 120.0 -DE/DX = 0.0 ! ! A14 A(3,4,7) 120.8194 120.0 107.1877 -DE/DX = 0.0 ! ! A15 A(3,4,8) 119.96 120.0 107.1877 -DE/DX = 0.0 ! ! A16 A(5,4,7) 85.9202 7.1743 107.1877 -DE/DX = 0.0 ! ! A17 A(5,4,8) 103.4183 112.9171 107.1877 -DE/DX = 0.0 ! ! A18 A(7,4,8) 114.6509 120.0 107.5431 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.1395 114.2051 120.0 -DE/DX = 0.0 ! ! A20 A(4,5,14) 91.8144 77.3902 107.1877 -DE/DX = 0.0 ! ! A21 A(4,5,15) 91.0125 77.5738 107.1877 -DE/DX = 0.0 ! ! A22 A(6,5,7) 98.5559 106.861 131.8323 -DE/DX = 0.0 ! ! A23 A(6,5,14) 119.9661 121.9139 107.1877 -DE/DX = 0.0 ! ! A24 A(6,5,15) 119.7467 121.9139 107.1877 -DE/DX = 0.0 ! ! A25 A(7,5,14) 117.7035 82.65 117.519 -DE/DX = 0.0 ! ! A26 A(7,5,15) 74.9591 79.7038 76.4289 -DE/DX = 0.0 ! ! A27 A(14,5,15) 115.1641 116.1722 107.5431 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.1446 110.1925 120.0 -DE/DX = 0.0 ! ! A29 A(1,6,13) 91.7267 84.9776 107.1877 -DE/DX = 0.0 ! ! A30 A(1,6,16) 91.0143 73.8947 107.1877 -DE/DX = 0.0 ! ! A31 A(5,6,11) 98.6069 101.5113 131.8323 -DE/DX = 0.0 ! ! A32 A(5,6,13) 119.9828 121.9139 107.1877 -DE/DX = 0.0 ! ! A33 A(5,6,16) 119.7595 121.9139 107.1877 -DE/DX = 0.0 ! ! A34 A(11,6,13) 117.5966 92.3274 117.519 -DE/DX = 0.0 ! ! A35 A(11,6,16) 74.9349 75.4275 76.4289 -DE/DX = 0.0 ! ! A36 A(13,6,16) 115.1695 116.1722 107.5431 -DE/DX = 0.0 ! ! A37 L(4,7,5,1,-1) 159.6536 194.5353 80.8964 -DE/DX = 0.0 ! ! A38 L(4,7,5,1,-2) 293.0409 182.4067 292.8837 -DE/DX = 0.0 ! ! A39 A(1,11,6) 67.5147 161.7289 42.0535 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 58.7807 5.2339 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -107.7898 -174.7661 -179.9999 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -33.3512 -0.0001 -122.3948 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 160.0783 179.9999 57.6051 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 171.8588 179.9999 122.3951 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) 5.2884 -0.0001 -57.605 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -50.5018 -9.7849 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 72.1616 112.4311 122.3949 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -172.6187 -128.4756 -122.395 -DE/DX = 0.0 ! ! D10 D(11,1,6,5) 70.1483 20.4088 122.3949 -DE/DX = 0.0 ! ! D11 D(11,1,6,13) -167.1883 142.6248 -115.2101 -DE/DX = 0.0 ! ! D12 D(11,1,6,16) -51.9685 -98.2819 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -175.4708 175.0993 -122.395 -DE/DX = 0.0 ! ! D14 D(12,1,6,13) -52.8075 -62.6847 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,16) 62.4123 56.4086 115.2101 -DE/DX = 0.0 ! ! D16 D(2,1,11,6) 101.046 152.739 130.0544 -DE/DX = 0.0 ! ! D17 D(12,1,11,6) -102.9092 -27.261 -114.9728 -DE/DX = 0.0 ! ! D18 D(1,2,3,4) -0.0244 0.0002 -0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,3,9) -166.6565 -179.9999 179.9999 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 166.6295 -179.9998 179.9999 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) -0.0026 0.0 -0.0001 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -58.8086 -1.4729 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) 33.3693 0.0001 122.395 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) -171.8802 -180.0 -122.3949 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 107.7398 178.5272 -179.9999 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) -160.0823 -179.9998 -57.605 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -5.3317 0.0001 57.6051 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 50.5998 -3.7498 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -72.0819 -123.3118 -122.3949 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 172.7008 115.884 122.395 -DE/DX = 0.0 ! ! D31 D(7,4,5,6) -70.0447 -14.0178 -122.3949 -DE/DX = 0.0 ! ! D32 D(7,4,5,14) 167.2735 -133.5798 115.2101 -DE/DX = 0.0 ! ! D33 D(7,4,5,15) 52.0562 105.6159 0.0 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 175.5703 174.8653 122.395 -DE/DX = 0.0 ! ! D35 D(8,4,5,14) 52.8885 55.3034 0.0 -DE/DX = 0.0 ! ! D36 D(8,4,5,15) -62.3288 -65.5009 -115.2101 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -0.0516 6.9861 0.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,13) -103.7678 -89.8574 -122.395 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 102.6619 90.1426 122.3949 -DE/DX = 0.0 ! ! D40 D(7,5,6,11) -0.0403 8.3519 0.0 -DE/DX = 0.0 ! ! D41 D(7,5,6,13) -128.9601 -91.7651 -157.815 -DE/DX = 0.0 ! ! D42 D(7,5,6,16) 77.4696 88.2349 86.9749 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) 103.7631 96.8704 122.3949 -DE/DX = 0.0 ! ! D44 D(14,5,6,11) 128.9667 100.1439 157.8149 -DE/DX = 0.0 ! ! D45 D(14,5,6,13) 0.0469 0.0269 0.0 -DE/DX = 0.0 ! ! D46 D(14,5,6,16) -153.5234 -179.9731 -115.2102 -DE/DX = 0.0 ! ! D47 D(15,5,6,1) -102.7532 -83.1296 -122.395 -DE/DX = 0.0 ! ! D48 D(15,5,6,11) -77.5496 -79.8561 -86.975 -DE/DX = 0.0 ! ! D49 D(15,5,6,13) 153.5306 -179.9731 115.2101 -DE/DX = 0.0 ! ! D50 D(15,5,6,16) -0.0397 0.0269 0.0 -DE/DX = 0.0 ! ! D51 D(5,6,11,1) -116.0154 -160.4882 -78.9356 -DE/DX = 0.0 ! ! D52 D(13,6,11,1) 14.4835 -37.2433 77.0631 -DE/DX = 0.0 ! ! D53 D(16,6,11,1) 125.3553 79.2147 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570297 1.071822 -0.430962 2 6 0 -1.586721 0.189746 -0.687261 3 6 0 -2.112714 -0.625922 0.313948 4 6 0 -1.635459 -0.580921 1.597390 5 6 0 0.494151 -1.084880 1.297711 6 6 0 1.013702 -0.279555 0.310496 7 1 0 -1.279916 0.337118 2.018624 8 1 0 -1.964411 -1.306744 2.317858 9 1 0 -2.746629 -1.443477 0.023718 10 1 0 -1.836653 -0.032433 -1.708369 11 1 0 -0.492834 1.558715 0.519574 12 1 0 -0.094892 1.592765 -1.241333 13 1 0 1.180285 -0.675277 -0.670445 14 1 0 0.257396 -2.107208 1.084577 15 1 0 0.709341 -0.871228 2.327773 16 1 0 1.630742 0.558188 0.575820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369987 0.000000 3 C 2.411695 1.394418 0.000000 4 C 2.824950 2.411625 1.370044 0.000000 5 C 2.961878 3.145602 2.823858 2.208851 0.000000 6 C 2.210211 2.824528 3.145546 2.960570 1.375891 7 H 2.654019 2.727208 2.127656 1.070815 2.385185 8 H 3.893217 3.378295 2.121596 1.074292 2.671039 9 H 3.357065 2.125628 1.074466 2.110722 3.500615 10 H 2.110641 1.074473 2.125607 3.356987 3.946746 11 H 1.070787 2.127702 2.727441 2.654303 2.927154 12 H 1.074288 2.121559 3.378325 3.893149 3.736776 13 H 2.484803 2.899115 3.437340 3.616683 2.124192 14 H 3.617756 3.437466 2.899223 2.485041 1.070809 15 H 3.608813 3.935479 3.475580 2.473019 1.073770 16 H 2.474268 3.476089 3.934992 3.606833 2.124297 6 7 8 9 10 6 C 0.000000 7 H 2.925520 0.000000 8 H 3.735475 1.805646 0.000000 9 H 3.946777 3.049823 2.427682 0.000000 10 H 3.501629 3.786424 4.225009 2.412308 0.000000 11 H 2.385917 2.087809 3.689203 3.786638 3.049809 12 H 2.672589 3.688936 4.956824 4.225025 2.427576 13 H 1.070790 3.782674 4.383813 4.061114 3.254604 14 H 2.124033 3.034881 2.664235 3.254247 4.060822 15 H 2.124175 2.347938 2.709007 4.192835 4.845215 16 H 1.073755 3.256146 4.408831 4.844880 4.193946 11 12 13 14 15 11 H 0.000000 12 H 1.805633 0.000000 13 H 3.034171 2.663832 0.000000 14 H 3.784318 4.384491 2.445864 0.000000 15 H 3.258747 4.410960 3.041298 1.810369 0.000000 16 H 2.348147 2.711127 1.810394 3.041258 2.441628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430864 -1.412086 0.493766 2 6 0 1.295137 -0.694874 -0.290774 3 6 0 1.292466 0.699541 -0.290418 4 6 0 0.424987 1.412857 0.494236 5 6 0 -1.530723 0.685596 -0.230547 6 6 0 -1.528736 -0.690294 -0.230124 7 1 0 0.121290 1.043356 1.452298 8 1 0 0.352026 2.478709 0.381374 9 1 0 1.826971 1.209729 -1.070477 10 1 0 1.831572 -1.202574 -1.071140 11 1 0 0.125774 -1.044449 1.452069 12 1 0 0.361809 -2.478104 0.380048 13 1 0 -1.421962 -1.225541 -1.151373 14 1 0 -1.426228 1.220320 -1.152384 15 1 0 -2.039682 1.217870 0.550879 16 1 0 -2.035542 -1.223755 0.551871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455290 3.6240030 2.3545219 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63968 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44671 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88185 0.92841 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08640 1.10663 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37293 1.38083 1.39955 1.42613 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52605 1.57273 1.63115 1.67552 Alpha virt. eigenvalues -- 1.78625 1.88039 1.92907 2.21316 2.29887 Alpha virt. eigenvalues -- 2.77295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307841 0.464832 -0.101927 -0.029685 -0.016110 0.057224 2 C 0.464832 5.237674 0.426755 -0.101949 -0.023471 -0.028625 3 C -0.101927 0.426755 5.237806 0.464789 -0.028739 -0.023515 4 C -0.029685 -0.101949 0.464789 5.308105 0.057167 -0.016203 5 C -0.016110 -0.023471 -0.028739 0.057167 5.343733 0.439422 6 C 0.057224 -0.028625 -0.023515 -0.016203 0.439422 5.343390 7 H -0.000043 0.000359 -0.053645 0.400324 -0.018200 -0.004690 8 H 0.000195 0.003349 -0.046100 0.391021 -0.005148 0.000409 9 H 0.002420 -0.038917 0.406092 -0.038990 0.000678 -0.000030 10 H -0.038992 0.406082 -0.038921 0.002420 -0.000029 0.000679 11 H 0.400313 -0.053646 0.000361 -0.000049 -0.004663 -0.018116 12 H 0.391044 -0.046113 0.003347 0.000194 0.000406 -0.005122 13 H -0.010050 -0.003430 0.000717 0.000842 -0.046144 0.396624 14 H 0.000840 0.000716 -0.003434 -0.010065 0.396621 -0.046151 15 H 0.001088 0.000116 0.000492 -0.010803 0.392396 -0.049501 16 H -0.010752 0.000490 0.000116 0.001091 -0.049506 0.392411 7 8 9 10 11 12 1 C -0.000043 0.000195 0.002420 -0.038992 0.400313 0.391044 2 C 0.000359 0.003349 -0.038917 0.406082 -0.053646 -0.046113 3 C -0.053645 -0.046100 0.406092 -0.038921 0.000361 0.003347 4 C 0.400324 0.391021 -0.038990 0.002420 -0.000049 0.000194 5 C -0.018200 -0.005148 0.000678 -0.000029 -0.004663 0.000406 6 C -0.004690 0.000409 -0.000030 0.000679 -0.018116 -0.005122 7 H 0.464905 -0.024173 0.001903 0.000042 0.004265 -0.000035 8 H -0.024173 0.470322 -0.002546 -0.000044 -0.000035 -0.000001 9 H 0.001903 -0.002546 0.451170 -0.001634 0.000042 -0.000044 10 H 0.000042 -0.000044 -0.001634 0.451167 0.001903 -0.002546 11 H 0.004265 -0.000035 0.000042 0.001903 0.464846 -0.024172 12 H -0.000035 -0.000001 -0.000044 -0.002546 -0.024172 0.470327 13 H 0.000012 -0.000011 0.000006 0.000067 0.000589 -0.000222 14 H 0.000591 -0.000222 0.000067 0.000006 0.000012 -0.000011 15 H -0.001615 -0.000035 -0.000007 0.000001 0.000159 -0.000009 16 H 0.000161 -0.000009 0.000001 -0.000006 -0.001609 -0.000033 13 14 15 16 1 C -0.010050 0.000840 0.001088 -0.010752 2 C -0.003430 0.000716 0.000116 0.000490 3 C 0.000717 -0.003434 0.000492 0.000116 4 C 0.000842 -0.010065 -0.010803 0.001091 5 C -0.046144 0.396621 0.392396 -0.049506 6 C 0.396624 -0.046151 -0.049501 0.392411 7 H 0.000012 0.000591 -0.001615 0.000161 8 H -0.000011 -0.000222 -0.000035 -0.000009 9 H 0.000006 0.000067 -0.000007 0.000001 10 H 0.000067 0.000006 0.000001 -0.000006 11 H 0.000589 0.000012 0.000159 -0.001609 12 H -0.000222 -0.000011 -0.000009 -0.000033 13 H 0.461710 -0.002518 0.002163 -0.024574 14 H -0.002518 0.461757 -0.024576 0.002164 15 H 0.002163 -0.024576 0.478602 -0.002415 16 H -0.024574 0.002164 -0.002415 0.478598 Mulliken charges: 1 1 C -0.418239 2 C -0.244222 3 C -0.244193 4 C -0.418211 5 C -0.438413 6 C -0.438208 7 H 0.229840 8 H 0.213027 9 H 0.219789 10 H 0.219805 11 H 0.229801 12 H 0.212989 13 H 0.224219 14 H 0.224202 15 H 0.213942 16 H 0.213872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024551 2 C -0.024417 3 C -0.024404 4 C 0.024656 5 C -0.000269 6 C -0.000116 Electronic spatial extent (au): = 597.2438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5722 Y= -0.0005 Z= 0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4371 YY= -35.8797 ZZ= -37.4486 XY= -0.0130 XZ= -3.1311 YZ= -0.0053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8487 YY= 2.7088 ZZ= 1.1399 XY= -0.0130 XZ= -3.1311 YZ= -0.0053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5918 YYY= -0.0084 ZZZ= 0.4228 XYY= -1.5834 XXY= 0.0081 XXZ= -2.4939 XZZ= -1.1442 YZZ= -0.0032 YYZ= -1.1556 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1763 YYYY= -301.8639 ZZZZ= -99.5471 XXXY= -0.0698 XXXZ= -20.6166 YYYX= -0.0541 YYYZ= -0.0192 ZZZX= -4.3646 ZZZY= -0.0141 XXYY= -119.1889 XXZZ= -80.2015 YYZZ= -69.6682 XXYZ= -0.0169 YYXZ= -5.4940 ZZXY= -0.0040 N-N= 2.275540201265D+02 E-N=-9.934084473945D+02 KE= 2.311841206804D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|CAH12|17-Nov-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-0.5702973088,1.0718220935,-0.4309615099|C, -1.586721079,0.1897458388,-0.6872609268|C,-2.1127140101,-0.625922169,0 .3139478389|C,-1.6354592887,-0.5809209972,1.5973900419|C,0.4941507454, -1.0848800618,1.2977105032|C,1.0137017128,-0.2795545932,0.3104956674|H ,-1.2799156856,0.3371181637,2.0186241129|H,-1.9644105952,-1.3067440105 ,2.3178584871|H,-2.7466293924,-1.443477203,0.0237181258|H,-1.836653058 9,-0.0324329449,-1.7083693748|H,-0.4928341202,1.5587154535,0.519574204 |H,-0.0948916736,1.5927654241,-1.2413328912|H,1.1802845905,-0.67527681 37,-0.6704452565|H,0.257395794,-2.1072076956,1.0845765665|H,0.70934071 52,-0.871227759,2.3277727905|H,1.6307421744,0.5581881043,0.5758200811| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032085|RMSD=6.236e-009|RM SF=1.593e-005|Dipole=0.2061221,-0.0208741,0.0916371|Quadrupole=-2.4417 975,0.4583559,1.9834416,2.6056449,-0.2168888,0.1016084|PG=C01 [X(C6H10 )]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 13:47:56 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5702973088,1.0718220935,-0.4309615099 C,0,-1.586721079,0.1897458388,-0.6872609268 C,0,-2.1127140101,-0.625922169,0.3139478389 C,0,-1.6354592887,-0.5809209972,1.5973900419 C,0,0.4941507454,-1.0848800618,1.2977105032 C,0,1.0137017128,-0.2795545932,0.3104956674 H,0,-1.2799156856,0.3371181637,2.0186241129 H,0,-1.9644105952,-1.3067440105,2.3178584871 H,0,-2.7466293924,-1.443477203,0.0237181258 H,0,-1.8366530589,-0.0324329449,-1.7083693748 H,0,-0.4928341202,1.5587154535,0.519574204 H,0,-0.0948916736,1.5927654241,-1.2413328912 H,0,1.1802845905,-0.6752768137,-0.6704452565 H,0,0.257395794,-2.1072076956,1.0845765665 H,0,0.7093407152,-0.871227759,2.3277727905 H,0,1.6307421744,0.5581881043,0.5758200811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2102 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0745 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2089 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3759 calculate D2E/DX2 analytically ! ! R13 R(5,7) 2.3852 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.3859 calculate D2E/DX2 analytically ! ! R17 R(6,13) 1.0708 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.5841 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.8312 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.9617 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 85.8928 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 103.4382 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 114.6523 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.4774 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 118.9145 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 118.2716 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.4672 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.2741 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 118.9178 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 101.6108 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 120.8194 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 119.96 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 85.9202 calculate D2E/DX2 analytically ! ! A17 A(5,4,8) 103.4183 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 114.6509 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.1395 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 91.8144 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 91.0125 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 98.5559 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 119.9661 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 119.7467 calculate D2E/DX2 analytically ! ! A25 A(7,5,14) 117.7035 calculate D2E/DX2 analytically ! ! A26 A(7,5,15) 74.9591 calculate D2E/DX2 analytically ! ! A27 A(14,5,15) 115.1641 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.1446 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 91.7267 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 91.0143 calculate D2E/DX2 analytically ! ! A31 A(5,6,11) 98.6069 calculate D2E/DX2 analytically ! ! A32 A(5,6,13) 119.9828 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 119.7595 calculate D2E/DX2 analytically ! ! A34 A(11,6,13) 117.5966 calculate D2E/DX2 analytically ! ! A35 A(11,6,16) 74.9349 calculate D2E/DX2 analytically ! ! A36 A(13,6,16) 115.1695 calculate D2E/DX2 analytically ! ! A37 L(4,7,5,1,-1) 159.6536 calculate D2E/DX2 analytically ! ! A38 L(4,7,5,1,-2) 293.0409 calculate D2E/DX2 analytically ! ! A39 A(1,11,6) 67.5147 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 58.7807 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -107.7898 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -33.3512 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 160.0783 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 171.8588 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) 5.2884 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -50.5018 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 72.1616 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -172.6187 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,5) 70.1483 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,13) -167.1883 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,16) -51.9685 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -175.4708 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,13) -52.8075 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,16) 62.4123 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,6) 101.046 calculate D2E/DX2 analytically ! ! D17 D(12,1,11,6) -102.9092 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,4) -0.0244 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,9) -166.6565 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) 166.6295 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,9) -0.0026 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -58.8086 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,7) 33.3693 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) -171.8802 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 107.7398 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) -160.0823 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -5.3317 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 50.5998 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) -72.0819 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 172.7008 calculate D2E/DX2 analytically ! ! D31 D(7,4,5,6) -70.0447 calculate D2E/DX2 analytically ! ! D32 D(7,4,5,14) 167.2735 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,15) 52.0562 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 175.5703 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,14) 52.8885 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,15) -62.3288 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -0.0516 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,13) -103.7678 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 102.6619 calculate D2E/DX2 analytically ! ! D40 D(7,5,6,11) -0.0403 calculate D2E/DX2 analytically ! ! D41 D(7,5,6,13) -128.9601 calculate D2E/DX2 analytically ! ! D42 D(7,5,6,16) 77.4696 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) 103.7631 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,11) 128.9667 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,13) 0.0469 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,16) -153.5234 calculate D2E/DX2 analytically ! ! D47 D(15,5,6,1) -102.7532 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,11) -77.5496 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,13) 153.5306 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,16) -0.0397 calculate D2E/DX2 analytically ! ! D51 D(5,6,11,1) -116.0154 calculate D2E/DX2 analytically ! ! D52 D(13,6,11,1) 14.4835 calculate D2E/DX2 analytically ! ! D53 D(16,6,11,1) 125.3553 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570297 1.071822 -0.430962 2 6 0 -1.586721 0.189746 -0.687261 3 6 0 -2.112714 -0.625922 0.313948 4 6 0 -1.635459 -0.580921 1.597390 5 6 0 0.494151 -1.084880 1.297711 6 6 0 1.013702 -0.279555 0.310496 7 1 0 -1.279916 0.337118 2.018624 8 1 0 -1.964411 -1.306744 2.317858 9 1 0 -2.746629 -1.443477 0.023718 10 1 0 -1.836653 -0.032433 -1.708369 11 1 0 -0.492834 1.558715 0.519574 12 1 0 -0.094892 1.592765 -1.241333 13 1 0 1.180285 -0.675277 -0.670445 14 1 0 0.257396 -2.107208 1.084577 15 1 0 0.709341 -0.871228 2.327773 16 1 0 1.630742 0.558188 0.575820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369987 0.000000 3 C 2.411695 1.394418 0.000000 4 C 2.824950 2.411625 1.370044 0.000000 5 C 2.961878 3.145602 2.823858 2.208851 0.000000 6 C 2.210211 2.824528 3.145546 2.960570 1.375891 7 H 2.654019 2.727208 2.127656 1.070815 2.385185 8 H 3.893217 3.378295 2.121596 1.074292 2.671039 9 H 3.357065 2.125628 1.074466 2.110722 3.500615 10 H 2.110641 1.074473 2.125607 3.356987 3.946746 11 H 1.070787 2.127702 2.727441 2.654303 2.927154 12 H 1.074288 2.121559 3.378325 3.893149 3.736776 13 H 2.484803 2.899115 3.437340 3.616683 2.124192 14 H 3.617756 3.437466 2.899223 2.485041 1.070809 15 H 3.608813 3.935479 3.475580 2.473019 1.073770 16 H 2.474268 3.476089 3.934992 3.606833 2.124297 6 7 8 9 10 6 C 0.000000 7 H 2.925520 0.000000 8 H 3.735475 1.805646 0.000000 9 H 3.946777 3.049823 2.427682 0.000000 10 H 3.501629 3.786424 4.225009 2.412308 0.000000 11 H 2.385917 2.087809 3.689203 3.786638 3.049809 12 H 2.672589 3.688936 4.956824 4.225025 2.427576 13 H 1.070790 3.782674 4.383813 4.061114 3.254604 14 H 2.124033 3.034881 2.664235 3.254247 4.060822 15 H 2.124175 2.347938 2.709007 4.192835 4.845215 16 H 1.073755 3.256146 4.408831 4.844880 4.193946 11 12 13 14 15 11 H 0.000000 12 H 1.805633 0.000000 13 H 3.034171 2.663832 0.000000 14 H 3.784318 4.384491 2.445864 0.000000 15 H 3.258747 4.410960 3.041298 1.810369 0.000000 16 H 2.348147 2.711127 1.810394 3.041258 2.441628 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430864 -1.412086 0.493766 2 6 0 1.295137 -0.694874 -0.290774 3 6 0 1.292466 0.699541 -0.290418 4 6 0 0.424987 1.412857 0.494236 5 6 0 -1.530723 0.685596 -0.230547 6 6 0 -1.528736 -0.690294 -0.230124 7 1 0 0.121290 1.043356 1.452298 8 1 0 0.352026 2.478709 0.381374 9 1 0 1.826971 1.209729 -1.070477 10 1 0 1.831572 -1.202574 -1.071140 11 1 0 0.125774 -1.044449 1.452069 12 1 0 0.361809 -2.478104 0.380048 13 1 0 -1.421962 -1.225541 -1.151373 14 1 0 -1.426228 1.220320 -1.152384 15 1 0 -2.039682 1.217870 0.550879 16 1 0 -2.035542 -1.223755 0.551871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455290 3.6240030 2.3545219 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5540201265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208476 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-08 4.05D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.26D-09 1.15D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.03D-10 2.64D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D-12 2.24D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-02 9.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 7.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.59D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17188 -11.17140 -11.16236 -11.16212 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63968 -0.59518 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51451 -0.50039 -0.48109 Alpha occ. eigenvalues -- -0.47758 -0.30292 -0.30086 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33554 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44671 0.49573 0.53394 Alpha virt. eigenvalues -- 0.60227 0.66367 0.83946 0.88185 0.92841 Alpha virt. eigenvalues -- 0.97468 1.00370 1.00717 1.02726 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08640 1.10663 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20797 1.30189 1.31991 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37293 1.38083 1.39955 1.42613 1.44078 Alpha virt. eigenvalues -- 1.47232 1.52605 1.57273 1.63115 1.67552 Alpha virt. eigenvalues -- 1.78625 1.88039 1.92907 2.21316 2.29887 Alpha virt. eigenvalues -- 2.77295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307841 0.464832 -0.101927 -0.029685 -0.016110 0.057224 2 C 0.464832 5.237674 0.426755 -0.101949 -0.023471 -0.028625 3 C -0.101927 0.426755 5.237806 0.464789 -0.028739 -0.023515 4 C -0.029685 -0.101949 0.464789 5.308105 0.057167 -0.016203 5 C -0.016110 -0.023471 -0.028739 0.057167 5.343733 0.439422 6 C 0.057224 -0.028625 -0.023515 -0.016203 0.439422 5.343390 7 H -0.000043 0.000359 -0.053645 0.400324 -0.018200 -0.004690 8 H 0.000195 0.003349 -0.046100 0.391021 -0.005148 0.000409 9 H 0.002420 -0.038917 0.406092 -0.038990 0.000678 -0.000030 10 H -0.038992 0.406082 -0.038921 0.002420 -0.000029 0.000679 11 H 0.400313 -0.053646 0.000361 -0.000049 -0.004663 -0.018116 12 H 0.391044 -0.046113 0.003347 0.000194 0.000406 -0.005122 13 H -0.010050 -0.003430 0.000717 0.000842 -0.046144 0.396624 14 H 0.000840 0.000716 -0.003434 -0.010065 0.396621 -0.046151 15 H 0.001088 0.000116 0.000492 -0.010803 0.392396 -0.049501 16 H -0.010752 0.000490 0.000116 0.001091 -0.049506 0.392411 7 8 9 10 11 12 1 C -0.000043 0.000195 0.002420 -0.038992 0.400313 0.391044 2 C 0.000359 0.003349 -0.038917 0.406082 -0.053646 -0.046113 3 C -0.053645 -0.046100 0.406092 -0.038921 0.000361 0.003347 4 C 0.400324 0.391021 -0.038990 0.002420 -0.000049 0.000194 5 C -0.018200 -0.005148 0.000678 -0.000029 -0.004663 0.000406 6 C -0.004690 0.000409 -0.000030 0.000679 -0.018116 -0.005122 7 H 0.464905 -0.024173 0.001903 0.000042 0.004265 -0.000035 8 H -0.024173 0.470322 -0.002546 -0.000044 -0.000035 -0.000001 9 H 0.001903 -0.002546 0.451170 -0.001634 0.000042 -0.000044 10 H 0.000042 -0.000044 -0.001634 0.451167 0.001903 -0.002546 11 H 0.004265 -0.000035 0.000042 0.001903 0.464846 -0.024172 12 H -0.000035 -0.000001 -0.000044 -0.002546 -0.024172 0.470327 13 H 0.000012 -0.000011 0.000006 0.000067 0.000589 -0.000222 14 H 0.000591 -0.000222 0.000067 0.000006 0.000012 -0.000011 15 H -0.001615 -0.000035 -0.000007 0.000001 0.000159 -0.000009 16 H 0.000161 -0.000009 0.000001 -0.000006 -0.001609 -0.000033 13 14 15 16 1 C -0.010050 0.000840 0.001088 -0.010752 2 C -0.003430 0.000716 0.000116 0.000490 3 C 0.000717 -0.003434 0.000492 0.000116 4 C 0.000842 -0.010065 -0.010803 0.001091 5 C -0.046144 0.396621 0.392396 -0.049506 6 C 0.396624 -0.046151 -0.049501 0.392411 7 H 0.000012 0.000591 -0.001615 0.000161 8 H -0.000011 -0.000222 -0.000035 -0.000009 9 H 0.000006 0.000067 -0.000007 0.000001 10 H 0.000067 0.000006 0.000001 -0.000006 11 H 0.000589 0.000012 0.000159 -0.001609 12 H -0.000222 -0.000011 -0.000009 -0.000033 13 H 0.461710 -0.002518 0.002163 -0.024574 14 H -0.002518 0.461757 -0.024576 0.002164 15 H 0.002163 -0.024576 0.478602 -0.002415 16 H -0.024574 0.002164 -0.002415 0.478598 Mulliken charges: 1 1 C -0.418239 2 C -0.244222 3 C -0.244193 4 C -0.418211 5 C -0.438413 6 C -0.438208 7 H 0.229840 8 H 0.213027 9 H 0.219789 10 H 0.219805 11 H 0.229801 12 H 0.212989 13 H 0.224219 14 H 0.224202 15 H 0.213942 16 H 0.213872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024551 2 C -0.024417 3 C -0.024404 4 C 0.024656 5 C -0.000269 6 C -0.000117 APT charges: 1 1 C 0.065532 2 C -0.108814 3 C -0.109518 4 C 0.065998 5 C -0.047923 6 C -0.048136 7 H 0.012490 8 H 0.016441 9 H 0.029506 10 H 0.029467 11 H 0.012620 12 H 0.016350 13 H 0.009155 14 H 0.009045 15 H 0.023931 16 H 0.023854 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094502 2 C -0.079346 3 C -0.080012 4 C 0.094929 5 C -0.014947 6 C -0.015126 Electronic spatial extent (au): = 597.2438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5722 Y= -0.0005 Z= 0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4371 YY= -35.8796 ZZ= -37.4486 XY= -0.0130 XZ= -3.1311 YZ= -0.0053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8487 YY= 2.7088 ZZ= 1.1399 XY= -0.0130 XZ= -3.1311 YZ= -0.0053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5918 YYY= -0.0084 ZZZ= 0.4228 XYY= -1.5834 XXY= 0.0081 XXZ= -2.4939 XZZ= -1.1442 YZZ= -0.0032 YYZ= -1.1556 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1763 YYYY= -301.8639 ZZZZ= -99.5471 XXXY= -0.0698 XXXZ= -20.6166 YYYX= -0.0541 YYYZ= -0.0192 ZZZX= -4.3646 ZZZY= -0.0141 XXYY= -119.1889 XXZZ= -80.2015 YYZZ= -69.6682 XXYZ= -0.0169 YYXZ= -5.4940 ZZXY= -0.0040 N-N= 2.275540201265D+02 E-N=-9.934084476708D+02 KE= 2.311841207783D+02 Exact polarizability: 65.869 -0.019 73.836 -7.842 -0.017 45.331 Approx polarizability: 63.465 -0.015 72.912 -9.111 -0.020 42.211 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.4554 -3.0710 -0.0001 0.0007 0.0008 0.4683 Low frequencies --- 3.5581 166.5391 284.3704 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8813620 2.3434198 1.2185755 Diagonal vibrational hyperpolarizability: -62.9311158 0.0162368 4.2550673 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.4554 166.5391 284.3704 Red. masses -- 7.0071 2.0104 4.4037 Frc consts -- 2.7655 0.0329 0.2098 IR Inten -- 9.3030 0.6931 1.1444 Raman Activ -- 185.8605 0.1519 5.9192 Depolar (P) -- 0.4422 0.7499 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.08 -0.05 0.04 0.06 0.24 -0.15 0.09 2 6 -0.02 -0.10 0.04 -0.01 -0.02 0.05 0.12 -0.05 0.06 3 6 -0.02 0.10 0.04 0.01 -0.02 -0.05 -0.12 -0.05 -0.06 4 6 0.33 0.09 0.08 0.05 0.04 -0.06 -0.24 -0.15 -0.09 5 6 -0.32 -0.14 -0.11 -0.07 -0.02 0.17 0.05 0.19 0.07 6 6 -0.32 0.14 -0.11 0.07 -0.02 -0.17 -0.06 0.19 -0.07 7 1 -0.24 -0.08 -0.18 0.10 0.12 -0.02 -0.06 -0.12 -0.02 8 1 0.11 0.06 0.02 0.05 0.03 -0.14 -0.35 -0.16 -0.11 9 1 -0.12 0.00 -0.09 0.00 -0.09 -0.10 -0.23 -0.02 -0.11 10 1 -0.12 0.00 -0.09 0.00 -0.09 0.10 0.23 -0.02 0.11 11 1 -0.24 0.08 -0.18 -0.10 0.12 0.02 0.06 -0.12 0.02 12 1 0.11 -0.06 0.02 -0.05 0.03 0.14 0.35 -0.16 0.11 13 1 0.20 -0.02 0.05 0.21 0.23 -0.30 0.04 0.26 -0.09 14 1 0.20 0.02 0.05 -0.21 0.23 0.30 -0.04 0.26 0.09 15 1 0.20 0.04 0.09 -0.04 -0.27 0.36 0.03 0.13 0.11 16 1 0.20 -0.04 0.09 0.04 -0.27 -0.36 -0.03 0.13 -0.11 4 5 6 A A A Frequencies -- 324.4528 426.9251 476.4083 Red. masses -- 2.7560 2.5597 2.6367 Frc consts -- 0.1709 0.2749 0.3526 IR Inten -- 0.5649 0.2498 2.9923 Raman Activ -- 10.2444 8.2720 7.0895 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 -0.04 0.03 -0.03 2 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 0.05 0.07 3 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 0.05 -0.07 4 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 0.04 0.03 0.03 5 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 -0.08 0.06 6 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 -0.08 -0.06 7 1 -0.13 0.14 -0.15 0.00 -0.47 -0.06 0.30 0.06 0.13 8 1 -0.03 0.03 -0.28 -0.04 -0.20 0.33 -0.14 0.01 -0.05 9 1 0.37 -0.03 0.22 0.16 0.12 0.07 -0.21 0.02 -0.21 10 1 0.37 0.03 0.22 0.16 -0.12 0.07 0.21 0.02 0.21 11 1 -0.14 -0.14 -0.15 0.00 0.47 -0.06 -0.30 0.05 -0.13 12 1 -0.03 -0.03 -0.28 -0.04 0.20 0.33 0.14 0.01 0.05 13 1 -0.26 0.00 0.05 -0.09 -0.01 -0.01 -0.33 -0.07 -0.09 14 1 -0.27 0.00 0.05 -0.09 0.01 -0.01 0.33 -0.06 0.09 15 1 0.00 0.00 0.15 -0.05 0.01 0.01 0.29 -0.01 0.05 16 1 0.00 0.00 0.15 -0.05 -0.01 0.01 -0.29 -0.01 -0.05 7 8 9 A A A Frequencies -- 567.4794 668.8626 730.7112 Red. masses -- 2.6456 2.0083 1.1031 Frc consts -- 0.5020 0.5294 0.3470 IR Inten -- 0.5529 0.2289 4.0948 Raman Activ -- 6.5053 1.1966 15.1375 Depolar (P) -- 0.7499 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 2 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 3 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 4 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 -0.12 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 6 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 7 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 8 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.05 9 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 10 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 11 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 12 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 13 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 14 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 15 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.08 0.27 16 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 10 11 12 A A A Frequencies -- 789.5619 867.8587 896.4245 Red. masses -- 1.2067 1.2976 1.4424 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8268 0.7241 1.1291 Raman Activ -- 9.6610 107.6555 4.5601 Depolar (P) -- 0.6666 0.2147 0.7493 Depolar (U) -- 0.8000 0.3535 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.02 -0.02 0.05 0.01 0.04 0.02 2 6 0.06 -0.01 0.04 0.04 0.04 -0.01 0.11 -0.03 0.05 3 6 0.06 0.01 0.04 0.04 -0.04 -0.01 -0.11 -0.03 -0.05 4 6 -0.01 -0.05 0.00 0.02 0.02 0.05 -0.02 0.04 -0.02 5 6 -0.01 -0.01 -0.01 -0.05 0.06 -0.04 0.04 -0.02 0.01 6 6 -0.01 0.01 -0.01 -0.05 -0.06 -0.04 -0.04 -0.02 -0.01 7 1 0.14 0.09 0.11 0.32 0.17 0.21 -0.29 -0.13 -0.18 8 1 -0.36 -0.11 -0.29 0.24 0.04 0.04 0.44 0.11 0.32 9 1 -0.37 -0.04 -0.29 -0.04 -0.04 -0.07 0.09 0.01 0.12 10 1 -0.37 0.04 -0.28 -0.04 0.04 -0.07 -0.09 0.01 -0.12 11 1 0.14 -0.09 0.11 0.32 -0.17 0.21 0.29 -0.12 0.18 12 1 -0.36 0.11 -0.29 0.24 -0.04 0.03 -0.44 0.11 -0.32 13 1 0.02 0.00 0.00 -0.38 -0.06 -0.09 0.01 0.02 -0.03 14 1 0.02 0.00 0.00 -0.38 0.06 -0.09 0.00 0.02 0.03 15 1 0.06 0.01 0.02 -0.27 -0.09 -0.07 0.11 -0.01 0.06 16 1 0.06 -0.01 0.02 -0.27 0.09 -0.07 -0.11 -0.02 -0.05 13 14 15 A A A Frequencies -- 966.5769 1045.2854 1090.3337 Red. masses -- 1.0262 1.7379 1.2144 Frc consts -- 0.5649 1.1188 0.8506 IR Inten -- 0.4594 16.8521 18.7885 Raman Activ -- 7.3621 11.3037 6.5029 Depolar (P) -- 0.6253 0.0496 0.1017 Depolar (U) -- 0.7694 0.0944 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 -0.06 2 6 0.00 0.01 0.00 0.07 -0.10 -0.01 0.02 0.03 0.06 3 6 0.00 -0.01 0.00 0.07 0.10 -0.01 0.02 -0.03 0.06 4 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 -0.06 5 6 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.02 6 6 -0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.02 7 1 0.04 0.01 0.02 0.10 -0.27 -0.10 -0.23 -0.10 -0.17 8 1 0.06 0.01 0.02 -0.33 0.15 0.42 0.39 0.03 0.18 9 1 -0.02 -0.01 -0.01 -0.07 0.01 -0.18 -0.35 -0.14 -0.26 10 1 -0.02 0.01 -0.01 -0.07 -0.01 -0.18 -0.35 0.14 -0.26 11 1 0.04 -0.01 0.02 0.10 0.27 -0.10 -0.23 0.10 -0.17 12 1 0.06 -0.01 0.02 -0.33 -0.15 0.42 0.38 -0.03 0.18 13 1 -0.10 0.42 -0.25 -0.10 0.04 -0.04 0.00 0.00 0.01 14 1 -0.09 -0.42 -0.25 -0.10 -0.04 -0.04 0.00 0.00 0.01 15 1 0.18 0.43 -0.15 -0.10 -0.01 -0.05 -0.07 -0.03 -0.02 16 1 0.18 -0.43 -0.15 -0.10 0.01 -0.05 -0.07 0.03 -0.02 16 17 18 A A A Frequencies -- 1097.9941 1115.9531 1145.9446 Red. masses -- 1.1650 1.1513 1.2008 Frc consts -- 0.8275 0.8448 0.9291 IR Inten -- 15.9943 0.6202 12.5383 Raman Activ -- 1.8857 0.4123 0.8698 Depolar (P) -- 0.7493 0.7490 0.7500 Depolar (U) -- 0.8567 0.8565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 2 6 0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 3 6 -0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 4 6 0.05 0.00 0.02 -0.01 0.00 0.00 0.01 -0.02 0.02 5 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 6 6 0.05 -0.01 0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 7 1 -0.30 -0.07 -0.14 0.06 0.00 0.02 0.20 0.09 0.13 8 1 -0.27 -0.04 -0.16 0.09 0.02 0.08 -0.12 -0.04 -0.14 9 1 -0.03 0.04 0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 10 1 0.03 0.04 -0.02 0.20 -0.02 0.14 -0.43 0.09 -0.34 11 1 0.30 -0.07 0.13 -0.06 0.00 -0.02 -0.20 0.09 -0.13 12 1 0.27 -0.04 0.16 -0.09 0.02 -0.08 0.12 -0.04 0.14 13 1 -0.13 0.11 -0.06 0.54 0.00 0.12 0.25 -0.01 0.07 14 1 0.12 0.11 0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 0.08 -0.02 0.04 16 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 -0.08 -0.03 -0.04 19 20 21 A A A Frequencies -- 1176.1620 1176.7677 1213.3681 Red. masses -- 1.2729 1.2162 1.4727 Frc consts -- 1.0375 0.9923 1.2775 IR Inten -- 17.0314 42.8235 1.0139 Raman Activ -- 0.9080 1.1471 12.8776 Depolar (P) -- 0.6552 0.5744 0.1319 Depolar (U) -- 0.7917 0.7297 0.2331 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.06 0.01 0.02 0.02 -0.07 -0.01 0.04 2 6 -0.01 0.00 -0.03 0.01 -0.02 -0.01 0.07 -0.08 -0.05 3 6 0.01 0.02 0.00 0.00 0.00 -0.03 0.07 0.08 -0.05 4 6 -0.03 -0.02 -0.01 0.07 0.01 0.06 -0.07 0.01 0.04 5 6 -0.04 -0.02 -0.01 0.08 0.00 0.04 -0.02 0.01 -0.01 6 6 0.09 -0.01 0.04 0.00 0.02 0.00 -0.02 -0.01 -0.01 7 1 0.09 0.09 0.07 -0.57 -0.02 -0.17 -0.17 0.26 0.11 8 1 0.16 -0.01 -0.01 -0.26 -0.05 -0.20 0.28 0.04 -0.01 9 1 -0.01 0.10 0.04 -0.06 0.10 0.00 -0.17 0.46 0.02 10 1 -0.05 -0.05 -0.02 -0.03 -0.14 0.04 -0.17 -0.46 0.02 11 1 -0.56 0.06 -0.19 -0.17 -0.07 -0.01 -0.17 -0.26 0.11 12 1 -0.31 0.04 -0.18 0.03 0.03 -0.10 0.28 -0.04 -0.01 13 1 -0.39 0.14 -0.11 -0.13 0.08 -0.05 0.12 -0.06 0.04 14 1 0.05 -0.01 0.00 -0.40 -0.16 -0.12 0.13 0.06 0.05 15 1 0.11 0.03 0.05 -0.40 -0.15 -0.17 0.14 0.06 0.06 16 1 -0.42 0.15 -0.17 -0.07 0.04 -0.03 0.14 -0.06 0.06 22 23 24 A A A Frequencies -- 1230.9438 1349.8416 1387.0717 Red. masses -- 1.5183 1.8535 1.5031 Frc consts -- 1.3555 1.9898 1.7038 IR Inten -- 0.4109 0.6853 0.0016 Raman Activ -- 5.5544 41.4033 1.6386 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.12 -0.01 0.02 -0.02 0.05 -0.05 0.01 0.06 2 6 0.01 -0.08 -0.03 0.02 0.05 -0.03 0.04 -0.01 -0.06 3 6 -0.01 -0.08 0.03 0.02 -0.05 -0.03 -0.04 -0.01 0.06 4 6 -0.04 0.12 0.01 0.02 0.02 0.05 0.05 0.01 -0.06 5 6 -0.01 0.00 -0.01 -0.02 0.18 0.00 -0.03 0.00 0.10 6 6 0.01 0.00 0.01 -0.02 -0.18 0.00 0.03 0.00 -0.10 7 1 0.21 -0.18 -0.01 -0.32 0.01 -0.07 0.17 -0.21 -0.11 8 1 -0.39 0.12 0.31 -0.15 0.00 -0.03 -0.06 0.00 -0.02 9 1 0.15 -0.34 -0.03 0.06 -0.20 -0.11 -0.15 0.24 0.16 10 1 -0.15 -0.34 0.03 0.06 0.20 -0.11 0.15 0.24 -0.16 11 1 -0.20 -0.18 0.01 -0.32 -0.01 -0.07 -0.17 -0.21 0.11 12 1 0.39 0.13 -0.31 -0.15 0.00 -0.03 0.06 0.00 0.02 13 1 -0.02 0.01 0.00 0.05 -0.36 0.09 0.10 -0.36 0.13 14 1 0.02 0.01 0.00 0.05 0.36 0.09 -0.10 -0.36 -0.12 15 1 0.04 0.01 0.02 0.11 0.35 -0.02 0.08 0.34 -0.07 16 1 -0.04 0.01 -0.02 0.11 -0.35 -0.02 -0.09 0.34 0.07 25 26 27 A A A Frequencies -- 1401.4009 1438.6684 1597.4800 Red. masses -- 1.4780 1.5598 1.2300 Frc consts -- 1.7102 1.9021 1.8493 IR Inten -- 0.0236 0.4901 2.9592 Raman Activ -- 4.8374 5.4964 5.3717 Depolar (P) -- 0.7500 0.3042 0.7500 Depolar (U) -- 0.8571 0.4665 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 2 6 -0.04 0.01 0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 3 6 0.04 0.01 -0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 4 6 -0.05 -0.01 0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 5 6 -0.03 0.00 0.08 0.01 0.09 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.08 0.01 -0.09 0.01 0.00 0.00 0.00 7 1 -0.21 0.21 0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 8 1 0.06 0.00 0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 9 1 0.16 -0.27 -0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 10 1 -0.16 -0.27 0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 11 1 0.21 0.21 -0.11 0.22 0.21 -0.11 -0.10 -0.34 0.09 12 1 -0.06 0.00 -0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 13 1 0.08 -0.30 0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 14 1 -0.08 -0.30 -0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 15 1 0.17 0.33 -0.03 -0.07 0.15 -0.08 -0.01 0.00 -0.01 16 1 -0.17 0.33 0.03 -0.07 -0.16 -0.08 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1633.1380 1634.1828 1690.4553 Red. masses -- 1.1065 1.8248 1.2488 Frc consts -- 1.7388 2.8712 2.1025 IR Inten -- 2.7756 7.5456 3.6977 Raman Activ -- 4.4694 11.7833 12.2621 Depolar (P) -- 0.7499 0.4573 0.5179 Depolar (U) -- 0.8571 0.6276 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 2 6 0.00 0.00 0.00 0.03 0.18 -0.01 -0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.03 -0.18 -0.02 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 5 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 6 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 7 1 0.00 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 8 1 0.01 0.00 0.00 -0.26 0.06 0.33 -0.13 0.00 0.31 9 1 0.01 -0.01 0.00 -0.20 0.31 0.16 0.01 -0.02 0.01 10 1 0.00 -0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 11 1 0.01 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 12 1 0.00 0.00 0.00 -0.26 -0.06 0.33 -0.13 0.00 0.31 13 1 -0.19 -0.40 0.24 0.13 0.15 -0.07 -0.17 -0.26 0.18 14 1 0.19 -0.40 -0.24 0.14 -0.15 -0.08 -0.17 0.26 0.18 15 1 0.01 -0.38 0.30 0.05 -0.15 0.14 -0.02 0.25 -0.25 16 1 -0.01 -0.39 -0.31 0.05 0.15 0.14 -0.02 -0.25 -0.25 31 32 33 A A A Frequencies -- 1724.8202 1736.3381 3315.6316 Red. masses -- 1.8405 2.0131 1.0594 Frc consts -- 3.2260 3.5759 6.8621 IR Inten -- 2.7503 2.7272 1.9018 Raman Activ -- 16.6291 9.1944 7.4738 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 2 6 -0.04 -0.11 0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 3 6 -0.04 0.11 0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 4 6 0.05 -0.07 -0.06 0.08 -0.08 -0.09 0.01 -0.02 -0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 7 1 -0.07 0.39 0.09 -0.07 0.39 0.05 -0.05 -0.07 0.16 8 1 -0.10 -0.05 0.26 -0.16 -0.07 0.34 -0.02 0.30 -0.04 9 1 0.08 -0.12 -0.04 0.10 -0.36 -0.05 -0.15 -0.14 0.21 10 1 0.07 0.12 -0.04 -0.10 -0.36 0.05 0.15 -0.14 -0.21 11 1 -0.07 -0.38 0.09 0.07 0.39 -0.05 0.05 -0.07 -0.16 12 1 -0.10 0.05 0.26 0.16 -0.07 -0.34 0.02 0.29 0.04 13 1 0.11 0.23 -0.19 0.01 0.00 0.00 0.04 -0.14 -0.25 14 1 0.11 -0.23 -0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 15 1 -0.04 -0.22 0.21 -0.02 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.04 0.22 0.21 0.02 0.00 0.01 -0.21 -0.22 0.34 34 35 36 A A A Frequencies -- 3319.2554 3323.5326 3331.6954 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9501 6.9154 7.0009 IR Inten -- 0.8339 11.0961 32.0636 Raman Activ -- 73.4204 77.0208 8.0777 Depolar (P) -- 0.7500 0.5734 0.7487 Depolar (U) -- 0.8571 0.7289 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 2 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.02 3 6 0.02 0.02 -0.03 0.01 0.01 -0.01 -0.02 -0.01 0.02 4 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 5 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.02 -0.02 0.04 -0.10 -0.13 0.29 -0.11 -0.13 0.31 8 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 -0.03 0.45 -0.06 9 1 -0.26 -0.24 0.37 -0.13 -0.12 0.19 0.18 0.17 -0.26 10 1 0.26 -0.24 -0.38 -0.13 0.12 0.19 -0.18 0.17 0.26 11 1 0.02 -0.02 -0.05 -0.10 0.12 0.29 0.11 -0.13 -0.31 12 1 0.01 0.21 0.03 -0.04 -0.53 -0.07 0.03 0.46 0.06 13 1 -0.03 0.11 0.20 -0.01 0.05 0.08 -0.01 0.05 0.09 14 1 0.03 0.11 -0.20 -0.01 -0.04 0.08 0.01 0.05 -0.10 15 1 -0.17 0.18 0.27 0.06 -0.07 -0.10 -0.07 0.07 0.11 16 1 0.16 0.17 -0.26 0.07 0.07 -0.11 0.06 0.07 -0.10 37 38 39 A A A Frequencies -- 3334.7854 3348.0866 3395.5109 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9806 7.1997 7.5507 IR Inten -- 12.9144 14.2565 0.4659 Raman Activ -- 128.0043 227.2840 57.7362 Depolar (P) -- 0.0864 0.1188 0.7500 Depolar (U) -- 0.1591 0.2123 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 0.02 0.02 2 6 0.01 0.00 -0.01 -0.03 0.03 0.04 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 0.02 -0.02 5 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 6 6 0.02 0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.06 7 1 -0.01 -0.02 0.03 -0.07 -0.09 0.21 -0.06 -0.07 0.17 8 1 -0.01 0.13 -0.01 -0.01 0.19 -0.02 0.01 -0.14 0.01 9 1 -0.06 -0.06 0.09 0.32 0.30 -0.46 -0.02 -0.02 0.03 10 1 -0.06 0.06 0.09 0.32 -0.30 -0.46 0.02 -0.02 -0.02 11 1 -0.01 0.02 0.04 -0.07 0.09 0.21 0.06 -0.06 -0.16 12 1 -0.01 -0.14 -0.02 -0.01 -0.19 -0.02 -0.01 -0.14 -0.01 13 1 0.05 -0.19 -0.34 0.00 -0.02 -0.04 -0.06 0.29 0.48 14 1 0.05 0.19 -0.34 0.00 0.02 -0.04 0.06 0.29 -0.49 15 1 -0.26 0.27 0.41 -0.02 0.02 0.04 0.16 -0.18 -0.25 16 1 -0.26 -0.27 0.42 -0.02 -0.03 0.04 -0.16 -0.17 0.25 40 41 42 A A A Frequencies -- 3408.2215 3408.8896 3425.4941 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6120 7.6128 7.7084 IR Inten -- 12.7531 4.9478 20.2263 Raman Activ -- 15.6462 79.6561 37.7840 Depolar (P) -- 0.7458 0.7155 0.6935 Depolar (U) -- 0.8544 0.8342 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.01 -0.05 -0.05 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.05 -0.05 0.01 0.04 -0.04 0.00 -0.01 0.01 5 6 0.01 0.00 -0.02 -0.01 0.00 0.02 -0.02 -0.01 0.06 6 6 -0.01 0.00 0.02 0.00 0.00 0.01 -0.02 0.01 0.06 7 1 -0.19 -0.22 0.56 -0.14 -0.17 0.43 0.04 0.05 -0.12 8 1 0.03 -0.40 0.04 0.03 -0.32 0.03 -0.01 0.08 -0.01 9 1 -0.05 -0.04 0.07 -0.05 -0.04 0.07 0.01 0.01 -0.01 10 1 0.03 -0.03 -0.05 -0.06 0.05 0.08 0.01 -0.01 -0.01 11 1 0.14 -0.16 -0.41 -0.19 0.22 0.57 0.04 -0.05 -0.12 12 1 -0.02 -0.30 -0.03 0.03 0.42 0.04 -0.01 -0.08 -0.01 13 1 0.02 -0.10 -0.18 0.01 -0.06 -0.10 0.06 -0.29 -0.48 14 1 -0.02 -0.08 0.15 0.02 0.08 -0.14 0.06 0.29 -0.48 15 1 -0.06 0.07 0.10 0.04 -0.05 -0.06 0.18 -0.20 -0.28 16 1 0.07 0.08 -0.11 0.02 0.03 -0.04 0.18 0.20 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.96770 497.99661 766.50006 X 0.99975 -0.00047 -0.02224 Y 0.00047 1.00000 -0.00005 Z 0.02224 0.00004 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17392 0.11300 Rotational constants (GHZ): 4.44553 3.62400 2.35452 1 imaginary frequencies ignored. Zero-point vibrational energy 398735.8 (Joules/Mol) 95.30015 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.61 409.15 466.81 614.25 685.44 (Kelvin) 816.48 962.34 1051.33 1136.00 1248.65 1289.75 1390.69 1503.93 1568.75 1579.77 1605.61 1648.76 1692.23 1693.10 1745.76 1771.05 1942.12 1995.68 2016.30 2069.92 2298.41 2349.72 2351.22 2432.19 2481.63 2498.20 4770.45 4775.66 4781.82 4793.56 4798.01 4817.14 4885.38 4903.66 4904.63 4928.52 Zero-point correction= 0.151870 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.199 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285886D-56 -56.543807 -130.196927 Total V=0 0.204929D+14 13.311603 30.651099 Vib (Bot) 0.694120D-69 -69.158566 -159.243482 Vib (Bot) 1 0.121144D+01 0.083300 0.191806 Vib (Bot) 2 0.674528D+00 -0.171000 -0.393742 Vib (Bot) 3 0.577834D+00 -0.238197 -0.548469 Vib (Bot) 4 0.409102D+00 -0.388168 -0.893791 Vib (Bot) 5 0.352137D+00 -0.453288 -1.043735 Vib (Bot) 6 0.271884D+00 -0.565617 -1.302381 Vib (V=0) 0.497559D+01 0.696844 1.604543 Vib (V=0) 1 0.181056D+01 0.257814 0.593638 Vib (V=0) 2 0.133964D+01 0.126987 0.292398 Vib (V=0) 3 0.126413D+01 0.101791 0.234383 Vib (V=0) 4 0.114604D+01 0.059199 0.136310 Vib (V=0) 5 0.111156D+01 0.045931 0.105761 Vib (V=0) 6 0.106914D+01 0.029035 0.066855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140916D+06 5.148961 11.855922 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038161 -0.000014911 0.000018485 2 6 -0.000013692 0.000006970 -0.000011433 3 6 0.000008640 -0.000013658 0.000003019 4 6 -0.000010135 0.000005494 0.000017543 5 6 0.000042122 0.000013090 -0.000004616 6 6 -0.000028523 0.000037278 -0.000043539 7 1 -0.000013583 -0.000017025 -0.000004018 8 1 -0.000002219 0.000001066 0.000001114 9 1 -0.000002712 -0.000000009 0.000003758 10 1 0.000002620 0.000000216 -0.000001145 11 1 -0.000005815 -0.000008622 0.000004519 12 1 0.000001257 0.000001190 0.000000326 13 1 0.000018748 -0.000015889 0.000009802 14 1 -0.000038855 0.000009571 0.000005042 15 1 0.000001615 -0.000004663 -0.000000757 16 1 0.000002370 -0.000000098 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043539 RMS 0.000015932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022812 RMS 0.000006548 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05757 0.00182 0.01050 0.01171 0.01531 Eigenvalues --- 0.01731 0.01787 0.02007 0.02178 0.02407 Eigenvalues --- 0.02643 0.03013 0.03052 0.03299 0.03685 Eigenvalues --- 0.04202 0.05084 0.05315 0.05741 0.05995 Eigenvalues --- 0.06524 0.06779 0.07373 0.08054 0.12996 Eigenvalues --- 0.14521 0.14756 0.19190 0.33179 0.35539 Eigenvalues --- 0.36997 0.39328 0.39357 0.39522 0.39682 Eigenvalues --- 0.39721 0.39794 0.40482 0.40637 0.49799 Eigenvalues --- 0.50041 0.55366 Eigenvectors required to have negative eigenvalues: R9 R2 A38 D23 R13 1 -0.51272 -0.49203 0.18177 0.18126 -0.17315 D3 A39 R16 D26 D4 1 -0.17127 -0.17083 -0.16529 0.16099 -0.15391 Angle between quadratic step and forces= 59.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044939 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 0.00002 0.00000 0.00005 0.00005 2.58895 R2 4.17669 -0.00002 0.00000 -0.00122 -0.00122 4.17547 R3 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R4 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R5 2.63507 0.00002 0.00000 0.00006 0.00006 2.63513 R6 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R7 2.58901 0.00000 0.00000 -0.00006 -0.00006 2.58895 R8 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R9 4.17412 0.00001 0.00000 0.00135 0.00135 4.17547 R10 2.02355 -0.00002 0.00000 -0.00005 -0.00005 2.02349 R11 2.03012 0.00000 0.00000 0.00000 0.00000 2.03011 R12 2.60006 0.00001 0.00000 -0.00002 -0.00002 2.60004 R13 4.50735 0.00000 0.00000 0.00074 0.00074 4.50808 R14 2.02354 0.00000 0.00000 -0.00002 -0.00002 2.02351 R15 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02912 R16 4.50873 -0.00001 0.00000 -0.00065 -0.00065 4.50808 R17 2.02350 0.00000 0.00000 0.00001 0.00001 2.02351 R18 2.02910 0.00000 0.00000 0.00002 0.00002 2.02912 A1 1.77298 0.00000 0.00000 0.00019 0.00019 1.77317 A2 2.10890 0.00000 0.00000 -0.00013 -0.00013 2.10877 A3 2.09373 0.00000 0.00000 0.00001 0.00001 2.09373 A4 1.49911 0.00001 0.00000 0.00024 0.00024 1.49935 A5 1.80534 0.00000 0.00000 -0.00016 -0.00016 1.80517 A6 2.00106 0.00000 0.00000 0.00001 0.00001 2.00107 A7 2.12018 0.00000 0.00000 -0.00010 -0.00010 2.12008 A8 2.07545 0.00000 0.00000 0.00002 0.00002 2.07547 A9 2.06423 0.00000 0.00000 0.00004 0.00004 2.06427 A10 2.12000 0.00000 0.00000 0.00008 0.00008 2.12008 A11 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A12 2.07551 0.00000 0.00000 -0.00003 -0.00003 2.07547 A13 1.77344 -0.00001 0.00000 -0.00028 -0.00028 1.77317 A14 2.10870 0.00000 0.00000 0.00008 0.00008 2.10877 A15 2.09370 0.00000 0.00000 0.00004 0.00004 2.09373 A16 1.49959 0.00000 0.00000 -0.00024 -0.00024 1.49935 A17 1.80499 0.00001 0.00000 0.00018 0.00018 1.80517 A18 2.00104 0.00000 0.00000 0.00003 0.00003 2.00107 A19 1.90484 0.00002 0.00000 0.00004 0.00004 1.90489 A20 1.60246 -0.00002 0.00000 -0.00093 -0.00093 1.60154 A21 1.58847 0.00000 0.00000 0.00007 0.00007 1.58854 A22 1.72013 0.00002 0.00000 0.00042 0.00042 1.72055 A23 2.09380 0.00001 0.00000 0.00017 0.00017 2.09397 A24 2.08997 0.00000 0.00000 0.00013 0.00013 2.09010 A25 2.05431 -0.00002 0.00000 -0.00109 -0.00109 2.05322 A26 1.30828 0.00000 0.00000 -0.00011 -0.00011 1.30817 A27 2.00999 0.00000 0.00000 0.00005 0.00005 2.01004 A28 1.90493 -0.00001 0.00000 -0.00004 -0.00004 1.90489 A29 1.60093 0.00001 0.00000 0.00060 0.00060 1.60154 A30 1.58850 0.00000 0.00000 0.00004 0.00004 1.58854 A31 1.72101 -0.00001 0.00000 -0.00046 -0.00046 1.72055 A32 2.09410 0.00000 0.00000 -0.00012 -0.00012 2.09397 A33 2.09020 0.00000 0.00000 -0.00009 -0.00009 2.09010 A34 2.05245 0.00001 0.00000 0.00077 0.00077 2.05322 A35 1.30786 0.00000 0.00000 0.00031 0.00031 1.30817 A36 2.01009 0.00000 0.00000 -0.00004 -0.00004 2.01004 A37 2.78648 0.00000 0.00000 -0.00050 -0.00050 2.78598 A38 5.11453 0.00000 0.00000 -0.00034 -0.00034 5.11419 A39 1.17835 -0.00001 0.00000 -0.00032 -0.00032 1.17803 D1 1.02592 0.00000 0.00000 0.00029 0.00029 1.02620 D2 -1.88129 0.00001 0.00000 0.00046 0.00046 -1.88083 D3 -0.58209 0.00000 0.00000 -0.00009 -0.00009 -0.58217 D4 2.79389 0.00000 0.00000 0.00009 0.00009 2.79398 D5 2.99950 0.00000 0.00000 0.00022 0.00022 2.99972 D6 0.09230 0.00000 0.00000 0.00039 0.00039 0.09269 D7 -0.88142 0.00000 0.00000 -0.00089 -0.00089 -0.88231 D8 1.25946 0.00000 0.00000 -0.00078 -0.00078 1.25868 D9 -3.01276 0.00000 0.00000 -0.00080 -0.00080 -3.01356 D10 1.22432 0.00000 0.00000 -0.00097 -0.00097 1.22335 D11 -2.91799 0.00000 0.00000 -0.00085 -0.00085 -2.91884 D12 -0.90702 0.00000 0.00000 -0.00087 -0.00087 -0.90789 D13 -3.06254 0.00000 0.00000 -0.00091 -0.00091 -3.06346 D14 -0.92166 0.00000 0.00000 -0.00080 -0.00080 -0.92246 D15 1.08930 0.00000 0.00000 -0.00082 -0.00082 1.08848 D16 1.76359 0.00000 0.00000 0.00036 0.00036 1.76394 D17 -1.79610 0.00000 0.00000 0.00007 0.00007 -1.79603 D18 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D19 -2.90870 0.00000 0.00000 0.00022 0.00022 -2.90849 D20 2.90823 0.00000 0.00000 0.00025 0.00025 2.90849 D21 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D22 -1.02640 0.00000 0.00000 0.00020 0.00020 -1.02620 D23 0.58240 0.00000 0.00000 -0.00023 -0.00023 0.58217 D24 -2.99987 0.00000 0.00000 0.00015 0.00015 -2.99972 D25 1.88041 0.00001 0.00000 0.00041 0.00041 1.88083 D26 -2.79396 0.00000 0.00000 -0.00002 -0.00002 -2.79398 D27 -0.09306 0.00000 0.00000 0.00037 0.00037 -0.09269 D28 0.88313 0.00000 0.00000 -0.00082 -0.00082 0.88231 D29 -1.25807 0.00000 0.00000 -0.00061 -0.00061 -1.25868 D30 3.01420 0.00000 0.00000 -0.00064 -0.00064 3.01356 D31 -1.22251 0.00000 0.00000 -0.00084 -0.00084 -1.22335 D32 2.91947 0.00000 0.00000 -0.00064 -0.00064 2.91884 D33 0.90855 0.00000 0.00000 -0.00066 -0.00066 0.90789 D34 3.06428 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-0.00087 0.25192 D53 2.18786 0.00000 0.00000 -0.00084 -0.00084 2.18702 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 13:48:04 2015.